(3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H14ClF3N2O5 — CID 122087677

IUPAC(3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H14ClF3N2O5/c1-26-13(24)8-3-2-7(16)4-11(8)20-14(25)21-5-9(12(22)23)10(6-21)15(17,18)19/h2-4,9-10H,5-6H2,1H3,(H,20,25)(H,22,23)/t9-,10-/m1/s1
InChIKeyAPXFXRAMDJCDAN-NXEZZACHSA-N
MW394.73 g/mol
LogP2.85
Rot. Bonds3

About (3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122087677) has the molecular formula C15H14ClF3N2O5 and a molecular weight of 394.73 g/mol. Its IUPAC name is (3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122087677
Molecular FormulaC15H14ClF3N2O5
Molecular Weight394.73 g/mol
Exact Mass394.05
IUPAC Name(3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C15H14ClF3N2O5/c1-26-13(24)8-3-2-7(16)4-11(8)20-14(25)21-5-9(12(22)23)10(6-21)15(17,18)19/h2-4,9-10H,5-6H2,1H3,(H,20,25)(H,22,23)/t9-,10-/m1/s1
InChIKeyAPXFXRAMDJCDAN-NXEZZACHSA-N
XLogP2.85
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.73
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[(5-methoxycarbonyl-2,4-dimethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122091206
1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102649
(3S,4S)-1-[(3-methoxy-4-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122092363
(3S,4S)-1-[(2-chloro-4-fluoro-5-methylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093239
(3S,4S)-1-[(2,4-difluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073726
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
(3S,4S)-1-[(4-methoxycarbonyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122089447
(3S,4S)-1-[(2-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073426
(3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122079628
(3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075015
(3S,4S)-1-[(3-chloro-4-ethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093338
methyl 2-acetamido-4-chlorobenzoate
CID 2800203

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122087677) is (3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COC(=O)c1ccc(Cl)cc1NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is APXFXRAMDJCDAN-NXEZZACHSA-N. The full InChI is InChI=1S/C15H14ClF3N2O5/c1-26-13(24)8-3-2-7(16)4-11(8)20-14(25)21-5-9(12(22)23)10(6-21)15(17,18)19/h2-4,9-10H,5-6H2,1H3,(H,20,25)(H,22,23)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 394.73 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-chloro-2-methoxycarbonylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122087677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).