2-(3-chloro-5-methylphenyl)-2-hydroxyacetate;pyrrolidine-2-carboxamide

C14H18ClN2O4- — CID 159798086

IUPAC2-(3-chloro-5-methylphenyl)-2-hydroxyacetate;pyrrolidine-2-carboxamide
SMILESCc1cc(Cl)cc(C(O)C(=O)[O-])c1.NC(=O)C1CCCN1
InChIInChI=1S/C9H9ClO3.C5H10N2O/c1-5-2-6(4-7(10)3-5)8(11)9(12)13;6-5(8)4-2-1-3-7-4/h2-4,8,11H,1H3,(H,12,13);4,7H,1-3H2,(H2,6,8)/p-1
InChIKeyNJKTXVXVXMPEEV-UHFFFAOYSA-M
MW313.76 g/mol
LogP-0.34
Rot. Bonds3

About 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate;pyrrolidine-2-carboxamide

2-(3-chloro-5-methylphenyl)-2-hydroxyacetate;pyrrolidine-2-carboxamide (PubChem CID 159798086) has the molecular formula C14H18ClN2O4- and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate;pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-5-methylphenyl)-2-hydroxyacetate;pyrrolidine-2-carboxamide
PubChem CID159798086
Molecular FormulaC14H18ClN2O4-
Molecular Weight313.76 g/mol
Exact Mass313.10
IUPAC Name2-(3-chloro-5-methylphenyl)-2-hydroxyacetate;pyrrolidine-2-carboxamide
SMILESCc1cc(Cl)cc(C(O)C(=O)[O-])c1.NC(=O)C1CCCN1
InChIInChI=1S/C9H9ClO3.C5H10N2O/c1-5-2-6(4-7(10)3-5)8(11)9(12)13;6-5(8)4-2-1-3-7-4/h2-4,8,11H,1H3,(H,12,13);4,7H,1-3H2,(H2,6,8)/p-1
InChIKeyNJKTXVXVXMPEEV-UHFFFAOYSA-M
XLogP-0.34
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3-chloro-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid;(2R)-pyrrolidine-2-carboxamide
CID 11326065
chloromethane;(2R)-pyrrolidine-2-carboxamide
CID 143336240
pyrrolidine-2-carboxamide;dihydrobromide
CID 70056458
methyl 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate
CID 117305837
2-(3-chloro-5-methylphenyl)-2-(methylamino)acetamide
CID 130785554
(2S)-N-[(1R)-1-(3-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81360819
2-(3-chloro-5-methylphenyl)-2-cyclopropylacetic acid
CID 175668595
chlororuthenium;1-methyl-4-propan-2-ylbenzene;(2S)-pyrrolidine-2-carboxylic acid
CID 11111797
benzene-1,3-dicarboxylic acid;2-methyl-1-[(2S)-pyrrolidin-2-yl]propan-1-one;(2S)-pyrrolidine-2-carboxamide
CID 157368519
(3,5-dimethylphenyl)-piperidin-2-ylmethanone
CID 82285234
(2S)-N-[(2R)-1-(3,5-dimethylphenyl)propan-2-yl]pyrrolidine-2-carboxamide
CID 96510056
ethane;2-methylpentane;pyrrolidine-2-carboxamide
CID 177141949

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate;pyrrolidine-2-carboxamide?
The IUPAC name of 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate;pyrrolidine-2-carboxamide (CID 159798086) is 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate;pyrrolidine-2-carboxamide.
What is the SMILES notation for 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate;pyrrolidine-2-carboxamide?
The canonical SMILES for 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate;pyrrolidine-2-carboxamide is Cc1cc(Cl)cc(C(O)C(=O)[O-])c1.NC(=O)C1CCCN1.
What is the InChIKey of 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate;pyrrolidine-2-carboxamide?
The InChIKey is NJKTXVXVXMPEEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClO3.C5H10N2O/c1-5-2-6(4-7(10)3-5)8(11)9(12)13;6-5(8)4-2-1-3-7-4/h2-4,8,11H,1H3,(H,12,13);4,7H,1-3H2,(H2,6,8)/p-1.
What are the key properties of 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate;pyrrolidine-2-carboxamide?
2-(3-chloro-5-methylphenyl)-2-hydroxyacetate;pyrrolidine-2-carboxamide has a molecular weight of 313.76 g/mol, XLogP of -0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methylphenyl)-2-hydroxyacetate;pyrrolidine-2-carboxamide is sourced from PubChem (CID 159798086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).