tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate

C31H41N3O6S — CID 71103787

About tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate

tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate (PubChem CID 71103787) has the molecular formula C31H41N3O6S and a molecular weight of 583.75 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate
• PubChem CID: 71103787
• Molecular Formula: C31H41N3O6S
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.27
• IUPAC Name: tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1sc(-c2cccc(O)c2)cc1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
• InChI: InChI=1S/C31H41N3O6S/c1-29(2,3)40-28(38)32-25-23(17-24(41-25)20-8-6-9-22(35)16-20)26(36)33-14-10-21(11-15-33)34-13-7-12-31(19-34)18-30(4,5)39-27(31)37/h6,8-9,16-17,21,35H,7,10-15,18-19H2,1-5H3,(H,32,38)
• InChIKey: GJAFXPNEWSJYJW-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate (CID 71103787) is tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate is CC(C)(C)OC(=O)Nc1sc(-c2cccc(O)c2)cc1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1.

What is the InChIKey of tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate?

The InChIKey is GJAFXPNEWSJYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O6S/c1-29(2,3)40-28(38)32-25-23(17-24(41-25)20-8-6-9-22(35)16-20)26(36)33-14-10-21(11-15-33)34-13-7-12-31(19-34)18-30(4,5)39-27(31)37/h6,8-9,16-17,21,35H,7,10-15,18-19H2,1-5H3,(H,32,38).

What are the key properties of tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate?

tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate has a molecular weight of 583.75 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-(3,3-dimethyl-1-oxo-2-oxa-9-azaspiro[4.5]decan-9-yl)piperidine-1-carbonyl]-5-(3-hydroxyphenyl)thiophen-2-yl]carbamate is sourced from PubChem (CID 71103787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).