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2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C25H28N2O3 — CID 156864312

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESC[C@@H]1CN(C(=O)C2CC3(COC(=O)N3)C2)CC[C@@H]1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C25H28N2O3/c1-17-15-27(23(28)21-13-25(14-21)16-30-24(29)26-25)11-10-22(17)20-9-5-8-19(12-20)18-6-3-2-4-7-18/h2-9,12,17,21-22H,10-11,13-16H2,1H3,(H,26,29)/t17-,21?,22+,25?/m1/s1
InChIKeyVUSLKHSPLUSPRQ-VKUWEJGGSA-N
MW404.51 g/mol
LogP4.19
Rot. Bonds3

About 2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 156864312) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID156864312
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESC[C@@H]1CN(C(=O)C2CC3(COC(=O)N3)C2)CC[C@@H]1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C25H28N2O3/c1-17-15-27(23(28)21-13-25(14-21)16-30-24(29)26-25)11-10-22(17)20-9-5-8-19(12-20)18-6-3-2-4-7-18/h2-9,12,17,21-22H,10-11,13-16H2,1H3,(H,26,29)/t17-,21?,22+,25?/m1/s1
InChIKeyVUSLKHSPLUSPRQ-VKUWEJGGSA-N
XLogP4.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 156864312) is 2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is C[C@@H]1CN(C(=O)C2CC3(COC(=O)N3)C2)CC[C@@H]1c1cccc(-c2ccccc2)c1.
What is the InChIKey of 2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is VUSLKHSPLUSPRQ-VKUWEJGGSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-17-15-27(23(28)21-13-25(14-21)16-30-24(29)26-25)11-10-22(17)20-9-5-8-19(12-20)18-6-3-2-4-7-18/h2-9,12,17,21-22H,10-11,13-16H2,1H3,(H,26,29)/t17-,21?,22+,25?/m1/s1.
What are the key properties of 2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 404.51 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 156864312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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