(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid

C14H15Cl2NO3 — CID 119365191

IUPAC(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c15-10-5-3-9(8-11(10)16)4-6-13(18)17-7-1-2-12(17)14(19)20/h3,5,8,12H,1-2,4,6-7H2,(H,19,20)/t12-/m0/s1
InChIKeyQVIKYDXXEWDOHX-LBPRGKRZSA-N
MW316.18 g/mol
LogP3.00
Rot. Bonds4

About (2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365191) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is (2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365191
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl2NO3/c15-10-5-3-9(8-11(10)16)4-6-13(18)17-7-1-2-12(17)14(19)20/h3,5,8,12H,1-2,4,6-7H2,(H,19,20)/t12-/m0/s1
InChIKeyQVIKYDXXEWDOHX-LBPRGKRZSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136304
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
(2R)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 55151521
(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137844
1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355979
1-(3-pyridin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 110835597
1-[3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 43241961
1-[3-(3-nitrophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356438
3-(3-chloro-4-methylphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66261683
(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
CID 66262981
1-[3-[6-[3-(2-carboxypyrrolidin-1-yl)-3-oxopropyl]-2-pyridinyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 22717151
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 119365191) is (2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QVIKYDXXEWDOHX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c15-10-5-3-9(8-11(10)16)4-6-13(18)17-7-1-2-12(17)14(19)20/h3,5,8,12H,1-2,4,6-7H2,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 316.18 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).