benzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate

C24H21NO3 — CID 27153708

IUPACbenzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C24H21NO3/c26-22-16-20(17-25(22)21-14-8-3-9-15-21)24(27)28-23(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,20,23H,16-17H2/t20-/m0/s1
InChIKeyHQLGKXQVIAUCIS-FQEVSTJZSA-N
MW371.44 g/mol
LogP4.37
Rot. Bonds5

About benzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate

benzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate (PubChem CID 27153708) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is benzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
PubChem CID27153708
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Namebenzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@H]1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C24H21NO3/c26-22-16-20(17-25(22)21-14-8-3-9-15-21)24(27)28-23(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,20,23H,16-17H2/t20-/m0/s1
InChIKeyHQLGKXQVIAUCIS-FQEVSTJZSA-N
XLogP4.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
(2-chlorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19615215
(3S)-N,N-dimethyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 9350614
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
benzhydryl cyclobutanecarboxylate
CID 134016551
[(2S)-1-oxo-1-phenylbutan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498045
[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871288
benzhydryl (3S,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 163035481
(3R)-5-oxo-1-phenyl-N-[(1R)-1-phenylpropyl]pyrrolidine-3-carboxamide
CID 26365378
N-(3-hydroxy-3-phenylpropyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 90499575
(4-fluorophenyl)methyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19615469
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524595

Frequently Asked Questions

What is the IUPAC name of benzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
The IUPAC name of benzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate (CID 27153708) is benzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for benzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for benzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)[C@H]1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of benzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
The InChIKey is HQLGKXQVIAUCIS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21NO3/c26-22-16-20(17-25(22)21-14-8-3-9-15-21)24(27)28-23(18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-15,20,23H,16-17H2/t20-/m0/s1.
What are the key properties of benzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
benzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 27153708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).