1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

C13H13Cl2NO3 — CID 168691364

IUPAC1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H13Cl2NO3/c14-10-1-2-11(15)8(5-10)3-4-16-7-9(13(18)19)6-12(16)17/h1-2,5,9H,3-4,6-7H2,(H,18,19)
InChIKeyIDZVDCDCBVDGKC-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.47
Rot. Bonds4

About 1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691364) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is 1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691364
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CCc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H13Cl2NO3/c14-10-1-2-11(15)8(5-10)3-4-16-7-9(13(18)19)6-12(16)17/h1-2,5,9H,3-4,6-7H2,(H,18,19)
InChIKeyIDZVDCDCBVDGKC-UHFFFAOYSA-N
XLogP2.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(chloromethyl)-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168508277
4-amino-1-[2-(2,5-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168700170
methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168694167
[1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681951
1-[2-[5-chloro-2-[(3-methylphenyl)methoxy]phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20994061
N-(2,5-dichlorophenyl)-1-[2-(2-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113184308
(3R)-N-(2,5-dichlorophenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 26086140
1-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 113185877
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
(3R)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9147002
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94471729

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168691364) is 1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(CCc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is IDZVDCDCBVDGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c14-10-1-2-11(15)8(5-10)3-4-16-7-9(13(18)19)6-12(16)17/h1-2,5,9H,3-4,6-7H2,(H,18,19).
What are the key properties of 1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 302.16 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).