(2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C14H18N2O3 — CID 40639332

IUPAC(2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C)cc(NC(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c1-9-6-10(2)8-11(7-9)15-14(19)16-5-3-4-12(16)13(17)18/h6-8,12H,3-5H2,1-2H3,(H,15,19)(H,17,18)/t12-/m0/s1
InChIKeyNARMCEFTNMIMHR-LBPRGKRZSA-N
MW262.31 g/mol
LogP2.38
Rot. Bonds2

About (2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 40639332) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID40639332
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C)cc(NC(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c1-9-6-10(2)8-11(7-9)15-14(19)16-5-3-4-12(16)13(17)18/h6-8,12H,3-5H2,1-2H3,(H,15,19)(H,17,18)/t12-/m0/s1
InChIKeyNARMCEFTNMIMHR-LBPRGKRZSA-N
XLogP2.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-3,5-dimethylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 107576358
1-[(3,5-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61189559
1-[(3-bromo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63334627
(2R)-2-N-(3,5-dimethylphenyl)-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 1445811
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107576464
(2R)-1-[(3-iodo-4-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114257751
1-[(3,5-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185284
1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61191507
1-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61185440
(2R)-1-[(4-iodophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 55149678
(2S)-1-(2,3-dihydro-1H-inden-5-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61185659
1-[(1-methylpyrazol-4-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61199274

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 40639332) is (2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is Cc1cc(C)cc(NC(=O)N2CCC[C@H]2C(=O)O)c1.
What is the InChIKey of (2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NARMCEFTNMIMHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-6-10(2)8-11(7-9)15-14(19)16-5-3-4-12(16)13(17)18/h6-8,12H,3-5H2,1-2H3,(H,15,19)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 40639332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).