2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid

C15H17ClN2O6 — CID 162792957

IUPAC2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)C1
InChIInChI=1S/C15H17ClN2O6/c16-10-1-2-12(19)11(5-10)17-15(23)9-3-4-18(6-9)13(20)7-24-8-14(21)22/h1-2,5,9,19H,3-4,6-8H2,(H,17,23)(H,21,22)
InChIKeyWUDOUVDVGGAZOQ-UHFFFAOYSA-N
MW356.76 g/mol
LogP0.93
Rot. Bonds6

About 2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid

2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid (PubChem CID 162792957) has the molecular formula C15H17ClN2O6 and a molecular weight of 356.76 g/mol. Its IUPAC name is 2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid
PubChem CID162792957
Molecular FormulaC15H17ClN2O6
Molecular Weight356.76 g/mol
Exact Mass356.08
IUPAC Name2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)C1
InChIInChI=1S/C15H17ClN2O6/c16-10-1-2-12(19)11(5-10)17-15(23)9-3-4-18(6-9)13(20)7-24-8-14(21)22/h1-2,5,9,19H,3-4,6-8H2,(H,17,23)(H,21,22)
InChIKeyWUDOUVDVGGAZOQ-UHFFFAOYSA-N
XLogP0.93
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.76
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-1-butanoylpiperidine-3-carbonyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
CID 95787732
N-(5-chloro-2-hydroxyphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 2953828
3-[(5-chloro-2-hydroxyphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 56951740
N-(5-chloro-2-hydroxyphenyl)-1-(2-hydroxy-2-methylpropyl)piperidine-4-carboxamide
CID 111113313
N-(5-chloro-2-hydroxyphenyl)-1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 52682709
methyl (2R)-2-[4-[(5-chloro-2-hydroxyphenyl)carbamoyl]piperidin-1-yl]propanoate
CID 124594809
N-(5-chloro-2-hydroxyphenyl)-1-(2,5-dimethylthiophene-3-carbonyl)piperidine-4-carboxamide
CID 71864229
1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63033015
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-N-(5-chloro-2-hydroxyphenyl)piperidine-4-carboxamide
CID 112841790
(3S)-1-[2-(2,4-dichlorophenoxy)acetyl]-N-ethylpyrrolidine-3-carboxamide
CID 97141170
N-(5-chloro-2-hydroxyphenyl)-1-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
CID 47056452
4-N-(5-chloro-2-hydroxyphenyl)-1-N-[(2S)-2-morpholin-4-ylpropyl]piperidine-1,4-dicarboxamide
CID 52510961

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid (CID 162792957) is 2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)C1.
What is the InChIKey of 2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid?
The InChIKey is WUDOUVDVGGAZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O6/c16-10-1-2-12(19)11(5-10)17-15(23)9-3-4-18(6-9)13(20)7-24-8-14(21)22/h1-2,5,9,19H,3-4,6-8H2,(H,17,23)(H,21,22).
What are the key properties of 2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid?
2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid has a molecular weight of 356.76 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(5-chloro-2-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 162792957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).