(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

C20H26N2O4 — CID 70709412

IUPAC(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)CC1
InChIInChI=1S/C20H26N2O4/c1-13-5-3-4-6-16(13)17-11-22(12-18(17)20(25)26)19(24)15-7-9-21(10-8-15)14(2)23/h3-6,15,17-18H,7-12H2,1-2H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyUINJVRLUXURERT-ZWKOTPCHSA-N
MW358.44 g/mol
LogP1.88
Rot. Bonds3

About (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70709412) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70709412
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CCC(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)CC1
InChIInChI=1S/C20H26N2O4/c1-13-5-3-4-6-16(13)17-11-22(12-18(17)20(25)26)19(24)15-7-9-21(10-8-15)14(2)23/h3-6,15,17-18H,7-12H2,1-2H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyUINJVRLUXURERT-ZWKOTPCHSA-N
XLogP1.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70734554
N-benzyl-1-(cyclopropanecarbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 42828575
(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133114687
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370
(3S,4R)-1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70736183
1-[4-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9152764
4-(2-methylphenyl)-1-[2-(2-oxopiperidin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 78085040
(3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
CID 133110337
2-[3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975828
1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-4-carboxamide
CID 119137675

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 70709412) is (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is CC(=O)N1CCC(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)CC1.
What is the InChIKey of (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UINJVRLUXURERT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13-5-3-4-6-16(13)17-11-22(12-18(17)20(25)26)19(24)15-7-9-21(10-8-15)14(2)23/h3-6,15,17-18H,7-12H2,1-2H3,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70709412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).