1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C14H16ClFN2O3 — CID 122002832

IUPAC1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1CCC(C(=O)O)C1)c1ccc(F)cc1Cl
InChIInChI=1S/C14H16ClFN2O3/c1-8(11-3-2-10(16)6-12(11)15)17-14(21)18-5-4-9(7-18)13(19)20/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,21)(H,19,20)
InChIKeyWNFJAXOLURPGEB-UHFFFAOYSA-N
MW314.74 g/mol
LogP2.66
Rot. Bonds3

About 1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122002832) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122002832
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1CCC(C(=O)O)C1)c1ccc(F)cc1Cl
InChIInChI=1S/C14H16ClFN2O3/c1-8(11-3-2-10(16)6-12(11)15)17-14(21)18-5-4-9(7-18)13(19)20/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,21)(H,19,20)
InChIKeyWNFJAXOLURPGEB-UHFFFAOYSA-N
XLogP2.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015572
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010844
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438888
1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122012056
4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673773
(3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015732
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 122010841
4-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 122034889
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009563
1-[[(1R)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122013375
(3aS,6aR)-2-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015731
(3aS,6aR)-2-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002838

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122002832) is 1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is CC(NC(=O)N1CCC(C(=O)O)C1)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WNFJAXOLURPGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c1-8(11-3-2-10(16)6-12(11)15)17-14(21)18-5-4-9(7-18)13(19)20/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 314.74 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122002832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).