(3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H15ClF4N2O3 — CID 122015732

IUPAC(3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H](NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccc(F)cc1Cl
InChIInChI=1S/C15H15ClF4N2O3/c1-7(9-3-2-8(17)4-12(9)16)21-14(25)22-5-10(13(23)24)11(6-22)15(18,19)20/h2-4,7,10-11H,5-6H2,1H3,(H,21,25)(H,23,24)/t7-,10-,11-/m1/s1
InChIKeyUGYOSFCPRDXEMR-AVPPRXQKSA-N
MW382.74 g/mol
LogP3.44
Rot. Bonds3

About (3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122015732) has the molecular formula C15H15ClF4N2O3 and a molecular weight of 382.74 g/mol. Its IUPAC name is (3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122015732
Molecular FormulaC15H15ClF4N2O3
Molecular Weight382.74 g/mol
Exact Mass382.07
IUPAC Name(3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H](NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccc(F)cc1Cl
InChIInChI=1S/C15H15ClF4N2O3/c1-7(9-3-2-8(17)4-12(9)16)21-14(25)22-5-10(13(23)24)11(6-22)15(18,19)20/h2-4,7,10-11H,5-6H2,1H3,(H,21,25)(H,23,24)/t7-,10-,11-/m1/s1
InChIKeyUGYOSFCPRDXEMR-AVPPRXQKSA-N
XLogP3.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.74
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011688
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832
(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011408
1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720419
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438888
(3S,4S)-1-[(2,4-difluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073726
(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
(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004867
4-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673773
(3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122005269
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-3-ethyl-4-oxoimidazolidine-1-carboxamide
CID 99859397

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122015732) is (3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C[C@@H](NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccc(F)cc1Cl.
What is the InChIKey of (3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UGYOSFCPRDXEMR-AVPPRXQKSA-N. The full InChI is InChI=1S/C15H15ClF4N2O3/c1-7(9-3-2-8(17)4-12(9)16)21-14(25)22-5-10(13(23)24)11(6-22)15(18,19)20/h2-4,7,10-11H,5-6H2,1H3,(H,21,25)(H,23,24)/t7-,10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 382.74 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122015732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).