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

C95H160N8O13S4 — CID 158849360

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-4,4'-piperidine]-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-4,4'-piperidine]-1-yl]pyrrolidin-2-one;sulfane (PubChem CID 158849360) has the molecular formula C95H160N8O13S4 and a molecular weight of 1750.64 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-4,4'-piperidine]-1-yl]pyrrolidin-2-one;sulfane.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158849360
• Molecular Formula: C95H160N8O13S4
• Molecular Weight: 1750.64 g/mol
• Exact Mass: 1749.10
• IUPAC Name: 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
• SMILES: 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(CCNCC2)c2ccccc21.S.S.S.S
• InChI: InChI=1S/C24H36N2O4.C23H32N2O3.C19H28N2O2.C18H24N2O.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;21-17-6-3-13-20(17)16-7-8-18(9-11-19-12-10-18)15-5-2-1-4-14(15)16;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;1-2,4-5,16,19H,3,6-13H2;4H,2-3H2,1H3;6*1H4;4*1H2/t20-;19-;2*16-;;;;;;;;;;;/m0000.........../s1
• InChIKey: IZGCKXPQIIAEKN-UJLYLNMMSA-N
• XLogP: 19.67
• TPSA: 248.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.64
LogP ≤ 5	19.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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'}

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-4,4'-piperidine]-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-4,4'-piperidine]-1-yl]pyrrolidin-2-one;sulfane (CID 158849360) 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-4,4'-piperidine]-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-4,4'-piperidine]-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-4,4'-piperidine]-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(CCNCC2)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-4,4'-piperidine]-1-yl]pyrrolidin-2-one;sulfane?

The InChIKey is IZGCKXPQIIAEKN-UJLYLNMMSA-N. The full InChI is InChI=1S/C24H36N2O4.C23H32N2O3.C19H28N2O2.C18H24N2O.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;21-17-6-3-13-20(17)16-7-8-18(9-11-19-12-10-18)15-5-2-1-4-14(15)16;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;1-2,4-5,16,19H,3,6-13H2;4H,2-3H2,1H3;6*1H4;4*1H2/t20-;19-;2*16-;;;;;;;;;;;/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-4,4'-piperidine]-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-4,4'-piperidine]-1-yl]pyrrolidin-2-one;sulfane has a molecular weight of 1750.64 g/mol, XLogP of 19.67, 10 rotatable bonds, 3 hydrogen bond donors, and 16 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-4,4'-piperidine]-1-yl]pyrrolidin-2-one;sulfane is sourced from PubChem (CID 158849360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).