2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C23H32N2O3 — CID 166767470

IUPAC2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESC[C@@H]1C[C@@H](c2cccc(C(C)(C)C)c2)CCN1C(=O)C1CC2(COC(=O)N2)C1
InChIInChI=1S/C23H32N2O3/c1-15-10-17(16-6-5-7-19(11-16)22(2,3)4)8-9-25(15)20(26)18-12-23(13-18)14-28-21(27)24-23/h5-7,11,15,17-18H,8-10,12-14H2,1-4H3,(H,24,27)/t15-,17+,18?,23?/m1/s1
InChIKeyMEBSWTSXMQZJBE-WRPTXUEHSA-N
MW384.52 g/mol
LogP3.97
Rot. Bonds2

About 2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 166767470) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID166767470
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESC[C@@H]1C[C@@H](c2cccc(C(C)(C)C)c2)CCN1C(=O)C1CC2(COC(=O)N2)C1
InChIInChI=1S/C23H32N2O3/c1-15-10-17(16-6-5-7-19(11-16)22(2,3)4)8-9-25(15)20(26)18-12-23(13-18)14-28-21(27)24-23/h5-7,11,15,17-18H,8-10,12-14H2,1-4H3,(H,24,27)/t15-,17+,18?,23?/m1/s1
InChIKeyMEBSWTSXMQZJBE-WRPTXUEHSA-N
XLogP3.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one with MolForge

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Related Compounds

2-[4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 174218638
2-[4-(3-cyclobutylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 163925345
2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156825652
2-[6-(3-cyclopropylphenyl)-2-azaspiro[3.3]heptane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 166173664
2-[4-(3-ethyl-4-fluorophenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156864285
2-[4-(2-methylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 166173688
2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156864312
2-[4-(2,4-difluoro-3-methylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156864405
2-[2-(6-tert-butyl-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 163954486
N-methyl-6-oxo-N-[3-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]cyclobutyl]-7-oxa-5-azaspiro[3.4]octane-2-carboxamide
CID 156864687
2-[4-[1-(4-cyclopropyl-2-fluorophenoxy)ethyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 130475959
(2-methyl-4-phenylpiperidin-1-yl)-(oxolan-3-yl)methanone
CID 122139809

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 166767470) is 2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is C[C@@H]1C[C@@H](c2cccc(C(C)(C)C)c2)CCN1C(=O)C1CC2(COC(=O)N2)C1.
What is the InChIKey of 2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is MEBSWTSXMQZJBE-WRPTXUEHSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-15-10-17(16-6-5-7-19(11-16)22(2,3)4)8-9-25(15)20(26)18-12-23(13-18)14-28-21(27)24-23/h5-7,11,15,17-18H,8-10,12-14H2,1-4H3,(H,24,27)/t15-,17+,18?,23?/m1/s1.
What are the key properties of 2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 384.52 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-(3-tert-butylphenyl)-2-methylpiperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 166767470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).