(3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid

C19H26N2O3 — CID 122120914

IUPAC(3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(C(=O)N2CCCCC2)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H26N2O3/c1-14-12-21(13-16(14)19(23)24)17(15-8-4-2-5-9-15)18(22)20-10-6-3-7-11-20/h2,4-5,8-9,14,16-17H,3,6-7,10-13H2,1H3,(H,23,24)/t14-,16-,17?/m1/s1
InChIKeyRLVXJKWTHVLYHR-IYNBXCLQSA-N
MW330.43 g/mol
LogP2.39
Rot. Bonds4

About (3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122120914) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
PubChem CID122120914
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(C(=O)N2CCCCC2)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H26N2O3/c1-14-12-21(13-16(14)19(23)24)17(15-8-4-2-5-9-15)18(22)20-10-6-3-7-11-20/h2,4-5,8-9,14,16-17H,3,6-7,10-13H2,1H3,(H,23,24)/t14-,16-,17?/m1/s1
InChIKeyRLVXJKWTHVLYHR-IYNBXCLQSA-N
XLogP2.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
2-[(3R,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]-2-phenyl-1-piperidin-1-ylethanone
CID 146130507
2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-piperidin-1-ylethanone
CID 43013126
2-[3-(methylamino)piperidin-1-yl]-2-phenyl-1-piperidin-1-ylethanone
CID 119918296
tert-butyl 4-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)piperazine-1-carboxylate
CID 60587742
2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 46614027
(2S)-2-(4-benzoylpiperazin-1-yl)-2-phenyl-1-piperidin-1-ylethanone
CID 8597142
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 17477999
2-phenyl-2-piperidin-1-yl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 46978264
2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-phenyl-1-piperidin-1-ylethanone;hydrochloride
CID 120774986
1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]piperidine-4-carboxylic acid
CID 119349525
1-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]-N-phenylpiperidine-4-carboxamide
CID 9134665

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid (CID 122120914) is (3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(C(=O)N2CCCCC2)c2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RLVXJKWTHVLYHR-IYNBXCLQSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-14-12-21(13-16(14)19(23)24)17(15-8-4-2-5-9-15)18(22)20-10-6-3-7-11-20/h2,4-5,8-9,14,16-17H,3,6-7,10-13H2,1H3,(H,23,24)/t14-,16-,17?/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122120914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).