(3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

C11H9Cl2NO4 — CID 94076252

IUPAC(3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(c2cc(Cl)c(O)c(Cl)c2)C1
InChIInChI=1S/C11H9Cl2NO4/c12-7-2-6(3-8(13)10(7)16)14-4-5(11(17)18)1-9(14)15/h2-3,5,16H,1,4H2,(H,17,18)/t5-/m0/s1
InChIKeyNFVLURKCTPQOCK-YFKPBYRVSA-N
MW290.10 g/mol
LogP2.14
Rot. Bonds2

About (3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 94076252) has the molecular formula C11H9Cl2NO4 and a molecular weight of 290.10 g/mol. Its IUPAC name is (3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID94076252
Molecular FormulaC11H9Cl2NO4
Molecular Weight290.10 g/mol
Exact Mass288.99
IUPAC Name(3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(c2cc(Cl)c(O)c(Cl)c2)C1
InChIInChI=1S/C11H9Cl2NO4/c12-7-2-6(3-8(13)10(7)16)14-4-5(11(17)18)1-9(14)15/h2-3,5,16H,1,4H2,(H,17,18)/t5-/m0/s1
InChIKeyNFVLURKCTPQOCK-YFKPBYRVSA-N
XLogP2.14
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50874094
1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692144
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
1-(4-amino-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697901
1-[3-chloro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168692129
1-(3,5-dichloro-4-hydroxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168685956
1-(4-acetamido-3-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690528
1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697899
1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50880512
(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94068718
1-(2-chloro-6-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691617
1-(3-chloro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690794

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 94076252) is (3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CC(=O)N(c2cc(Cl)c(O)c(Cl)c2)C1.
What is the InChIKey of (3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is NFVLURKCTPQOCK-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H9Cl2NO4/c12-7-2-6(3-8(13)10(7)16)14-4-5(11(17)18)1-9(14)15/h2-3,5,16H,1,4H2,(H,17,18)/t5-/m0/s1.
What are the key properties of (3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 290.10 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,5-dichloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94076252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).