tert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane

C96H161N7O13S4 — CID 158822576

IUPACtert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane
SMILESC.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC2(CC[C@H](N)c3ccccc32)CC1.CC(C)(C)OC(=O)N1CCC2(CC[C@H](N3CCCC3=O)c3ccccc32)CC1.COC(=O)CCC=O.COC(=O)CCCN[C@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.O=C1CCCN1[C@H]1CCC2(CCCCC2)c2ccccc21.S.S.S.S
InChIInChI=1S/C24H36N2O4.C23H32N2O3.C19H28N2O2.C19H25NO.C5H8O3.6CH4.4H2S/c1-23(2,3)30-22(28)26-16-13-24(14-17-26)12-11-20(18-8-5-6-9-19(18)24)25-15-7-10-21(27)29-4;1-22(2,3)28-21(27)24-15-12-23(13-16-24)11-10-19(25-14-6-9-20(25)26)17-7-4-5-8-18(17)23;1-18(2,3)23-17(22)21-12-10-19(11-13-21)9-8-16(20)14-6-4-5-7-15(14)19;21-18-9-6-14-20(18)17-10-13-19(11-4-1-5-12-19)16-8-3-2-7-15(16)17;1-8-5(7)3-2-4-6;;;;;;;;;;/h5-6,8-9,20,25H,7,10-17H2,1-4H3;4-5,7-8,19H,6,9-16H2,1-3H3;4-7,16H,8-13,20H2,1-3H3;2-3,7-8,17H,1,4-6,9-14H2;4H,2-3H2,1H3;6*1H4;4*1H2/t20-;19-;16-;17-;;;;;;;;;;;/m0000.........../s1
InChIKeyIWBFJKACVNVRIZ-BYISULCPSA-N
MW1749.65 g/mol
LogP21.25
Rot. Bonds10

About tert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane

tert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane (PubChem CID 158822576) has the molecular formula C96H161N7O13S4 and a molecular weight of 1749.65 g/mol. Its IUPAC name is tert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane.

Molecular Properties

Compound Nametert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane
PubChem CID158822576
Molecular FormulaC96H161N7O13S4
Molecular Weight1749.65 g/mol
Exact Mass1748.10
IUPAC Nametert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane
SMILESC.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC2(CC[C@H](N)c3ccccc32)CC1.CC(C)(C)OC(=O)N1CCC2(CC[C@H](N3CCCC3=O)c3ccccc32)CC1.COC(=O)CCC=O.COC(=O)CCCN[C@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.O=C1CCCN1[C@H]1CCC2(CCCCC2)c2ccccc21.S.S.S.S
InChIInChI=1S/C24H36N2O4.C23H32N2O3.C19H28N2O2.C19H25NO.C5H8O3.6CH4.4H2S/c1-23(2,3)30-22(28)26-16-13-24(14-17-26)12-11-20(18-8-5-6-9-19(18)24)25-15-7-10-21(27)29-4;1-22(2,3)28-21(27)24-15-12-23(13-16-24)11-10-19(25-14-6-9-20(25)26)17-7-4-5-8-18(17)23;1-18(2,3)23-17(22)21-12-10-19(11-13-21)9-8-16(20)14-6-4-5-7-15(14)19;21-18-9-6-14-20(18)17-10-13-19(11-4-1-5-12-19)16-8-3-2-7-15(16)17;1-8-5(7)3-2-4-6;;;;;;;;;;/h5-6,8-9,20,25H,7,10-17H2,1-4H3;4-5,7-8,19H,6,9-16H2,1-3H3;4-7,16H,8-13,20H2,1-3H3;2-3,7-8,17H,1,4-6,9-14H2;4H,2-3H2,1H3;6*1H4;4*1H2/t20-;19-;16-;17-;;;;;;;;;;;/m0000.........../s1
InChIKeyIWBFJKACVNVRIZ-BYISULCPSA-N
XLogP21.25
TPSA236.96 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001749.65
LogP ≤ 521.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane with MolForge

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Related Compounds

N-[(1R)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-4-oxopentanamide;N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]oxane-4-carboxamide;2-methylpropyl N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-methylcarbamate;molecular hydrogen
CID 158232323
tert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]pyrrolidin-2-one;sulfane
CID 158849360
CID 159853880
CID 159853880

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane?
The IUPAC name of tert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane (CID 158822576) is tert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane.
What is the SMILES notation for tert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane?
The canonical SMILES for tert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane is C.C.C.C.C.C.CC(C)(C)OC(=O)N1CCC2(CC[C@H](N)c3ccccc32)CC1.CC(C)(C)OC(=O)N1CCC2(CC[C@H](N3CCCC3=O)c3ccccc32)CC1.COC(=O)CCC=O.COC(=O)CCCN[C@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.O=C1CCCN1[C@H]1CCC2(CCCCC2)c2ccccc21.S.S.S.S.
What is the InChIKey of tert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane?
The InChIKey is IWBFJKACVNVRIZ-BYISULCPSA-N. The full InChI is InChI=1S/C24H36N2O4.C23H32N2O3.C19H28N2O2.C19H25NO.C5H8O3.6CH4.4H2S/c1-23(2,3)30-22(28)26-16-13-24(14-17-26)12-11-20(18-8-5-6-9-19(18)24)25-15-7-10-21(27)29-4;1-22(2,3)28-21(27)24-15-12-23(13-16-24)11-10-19(25-14-6-9-20(25)26)17-7-4-5-8-18(17)23;1-18(2,3)23-17(22)21-12-10-19(11-13-21)9-8-16(20)14-6-4-5-7-15(14)19;21-18-9-6-14-20(18)17-10-13-19(11-4-1-5-12-19)16-8-3-2-7-15(16)17;1-8-5(7)3-2-4-6;;;;;;;;;;/h5-6,8-9,20,25H,7,10-17H2,1-4H3;4-5,7-8,19H,6,9-16H2,1-3H3;4-7,16H,8-13,20H2,1-3H3;2-3,7-8,17H,1,4-6,9-14H2;4H,2-3H2,1H3;6*1H4;4*1H2/t20-;19-;16-;17-;;;;;;;;;;;/m0000.........../s1.
What are the key properties of tert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane?
tert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane has a molecular weight of 1749.65 g/mol, XLogP of 21.25, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-aminospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-[(4-methoxy-4-oxobutyl)amino]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(2-oxopyrrolidin-1-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;methane;methyl 4-oxobutanoate;1-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclohexane]-1-yl]pyrrolidin-2-one;sulfane is sourced from PubChem (CID 158822576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).