3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid

C14H15Cl2NO3 — CID 168506716

IUPAC3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)cc1)N1CC(CCl)CC1=O
InChIInChI=1S/C14H15Cl2NO3/c15-7-9-5-13(18)17(8-9)12(6-14(19)20)10-1-3-11(16)4-2-10/h1-4,9,12H,5-8H2,(H,19,20)
InChIKeySRWQKJLXKPNZOV-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.94
Rot. Bonds5

About 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid

3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid (PubChem CID 168506716) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid
PubChem CID168506716
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid
SMILESO=C(O)CC(c1ccc(Cl)cc1)N1CC(CCl)CC1=O
InChIInChI=1S/C14H15Cl2NO3/c15-7-9-5-13(18)17(8-9)12(6-14(19)20)10-1-3-11(16)4-2-10/h1-4,9,12H,5-8H2,(H,19,20)
InChIKeySRWQKJLXKPNZOV-UHFFFAOYSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid
CID 168506661
3-(4-chlorophenyl)-3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168713303
3-(4-bromophenyl)-3-(4-chloro-2-oxopyrrolidin-1-yl)propanoic acid
CID 168687035
1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690290
3-(4-hydroxy-2-oxopyrrolidin-1-yl)-3-(4-methoxyphenyl)propanoic acid
CID 168701581
[1-[1-(4-chlorophenyl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680284
3-(4-amino-2-oxopyrrolidin-1-yl)-3-(3-bromophenyl)propanoic acid
CID 168698905
(2R)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2-(2-chlorophenyl)acetic acid
CID 168506795
3-(2-chlorophenyl)-3-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
CID 168707797
3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 64528301
3-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-(4-methoxyphenyl)propanoic acid
CID 168695762
4-(chloromethyl)-1-[1-(3-chlorophenyl)ethyl]pyrrolidin-2-one
CID 168506584

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid (CID 168506716) is 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid is O=C(O)CC(c1ccc(Cl)cc1)N1CC(CCl)CC1=O.
What is the InChIKey of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid?
The InChIKey is SRWQKJLXKPNZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c15-7-9-5-13(18)17(8-9)12(6-14(19)20)10-1-3-11(16)4-2-10/h1-4,9,12H,5-8H2,(H,19,20).
What are the key properties of 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid?
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid has a molecular weight of 316.18 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 168506716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).