tert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate

C31H42N2O5S — CID 156636865

IUPACtert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate
SMILESCOc1ccc(COCc2ccc3c(c2)C(=N[S@](=O)C(C)(C)C)C2(CCN(C(=O)OC(C)(C)C)CC2)C3)cc1
InChIInChI=1S/C31H42N2O5S/c1-29(2,3)38-28(34)33-16-14-31(15-17-33)19-24-11-8-23(18-26(24)27(31)32-39(35)30(4,5)6)21-37-20-22-9-12-25(36-7)13-10-22/h8-13,18H,14-17,19-21H2,1-7H3/t39-/m1/s1
InChIKeyJMVYENFZMUVVSM-LDLOPFEMSA-N
MW554.75 g/mol
LogP6.24
Rot. Bonds6

About tert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate

tert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate (PubChem CID 156636865) has the molecular formula C31H42N2O5S and a molecular weight of 554.75 g/mol. Its IUPAC name is tert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate
PubChem CID156636865
Molecular FormulaC31H42N2O5S
Molecular Weight554.75 g/mol
Exact Mass554.28
IUPAC Nametert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate
SMILESCOc1ccc(COCc2ccc3c(c2)C(=N[S@](=O)C(C)(C)C)C2(CCN(C(=O)OC(C)(C)C)CC2)C3)cc1
InChIInChI=1S/C31H42N2O5S/c1-29(2,3)38-28(34)33-16-14-31(15-17-33)19-24-11-8-23(18-26(24)27(31)32-39(35)30(4,5)6)21-37-20-22-9-12-25(36-7)13-10-22/h8-13,18H,14-17,19-21H2,1-7H3/t39-/m1/s1
InChIKeyJMVYENFZMUVVSM-LDLOPFEMSA-N
XLogP6.24
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.75
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 165153664
tert-butyl (3Z)-3-[(R)-tert-butylsulfinyl]imino-6-fluorospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 176654489
tert-butyl (3Z)-3-methylsulfinyliminospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 169304975
tert-butyl (4E)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[c]pyrazole-5,4'-piperidine]-1'-carboxylate
CID 165153708
tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 176551159
tert-butyl 2-[(2E)-2-[(4-methoxyphenyl)methoxyimino]acetyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 53484362
tert-butyl-[[6-cyclopropyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]amino]-oxidosulfanium
CID 175753359
tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
CID 21054708
tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-methylspiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 155623250
1-O'-tert-butyl 2-O-methyl 1-amino-6-methoxyspiro[4H-naphthalene-3,4'-piperidine]-1',2-dicarboxylate
CID 118060994
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111099434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate (CID 156636865) is tert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate is COc1ccc(COCc2ccc3c(c2)C(=N[S@](=O)C(C)(C)C)C2(CCN(C(=O)OC(C)(C)C)CC2)C3)cc1.
What is the InChIKey of tert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is JMVYENFZMUVVSM-LDLOPFEMSA-N. The full InChI is InChI=1S/C31H42N2O5S/c1-29(2,3)38-28(34)33-16-14-31(15-17-33)19-24-11-8-23(18-26(24)27(31)32-39(35)30(4,5)6)21-37-20-22-9-12-25(36-7)13-10-22/h8-13,18H,14-17,19-21H2,1-7H3/t39-/m1/s1.
What are the key properties of tert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 554.75 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(R)-tert-butylsulfinyl]imino-5-[(4-methoxyphenyl)methoxymethyl]spiro[1H-indene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 156636865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).