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

C15H16ClF3N2O3 — CID 122011688

IUPAC(3S,4S)-1-[[(1R)-1-(2-chlorophenyl)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)c1ccccc1Cl
InChIInChI=1S/C15H16ClF3N2O3/c1-8(9-4-2-3-5-12(9)16)20-14(24)21-6-10(13(22)23)11(7-21)15(17,18)19/h2-5,8,10-11H,6-7H2,1H3,(H,20,24)(H,22,23)/t8-,10-,11-/m1/s1
InChIKeyCRIKCYSRZABKER-FBIMIBRVSA-N
MW364.75 g/mol
LogP3.31
Rot. Bonds3

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

(3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122011688) has the molecular formula C15H16ClF3N2O3 and a molecular weight of 364.75 g/mol. Its IUPAC name is (3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122011688
Molecular FormulaC15H16ClF3N2O3
Molecular Weight364.75 g/mol
Exact Mass364.08
IUPAC Name(3S,4S)-1-[[(1R)-1-(2-chlorophenyl)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)c1ccccc1Cl
InChIInChI=1S/C15H16ClF3N2O3/c1-8(9-4-2-3-5-12(9)16)20-14(24)21-6-10(13(22)23)11(7-21)15(17,18)19/h2-5,8,10-11H,6-7H2,1H3,(H,20,24)(H,22,23)/t8-,10-,11-/m1/s1
InChIKeyCRIKCYSRZABKER-FBIMIBRVSA-N
XLogP3.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.75
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015732
1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720419
(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004867
1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015572
(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011408
(3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006794
(3S,4S)-1-[2-(2-chlorophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950996
N-[1-(2-chlorophenyl)ethyl]morpholine-4-carboxamide
CID 115575696
(3S,4S)-1-(1-phenylpent-4-yn-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014019
(3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004591
(3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122005269
(3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004427

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122011688) is (3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[(1R)-1-(2-chlorophenyl)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)c1ccccc1Cl.
What is the InChIKey of (3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CRIKCYSRZABKER-FBIMIBRVSA-N. The full InChI is InChI=1S/C15H16ClF3N2O3/c1-8(9-4-2-3-5-12(9)16)20-14(24)21-6-10(13(22)23)11(7-21)15(17,18)19/h2-5,8,10-11H,6-7H2,1H3,(H,20,24)(H,22,23)/t8-,10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 364.75 g/mol, XLogP of 3.31, 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-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122011688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).