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

C16H16ClF3N2O3 — CID 122012883

IUPAC(3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)N[C@@H]2C[C@H]2c2cccc(Cl)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H16ClF3N2O3/c17-9-3-1-2-8(4-9)10-5-13(10)21-15(25)22-6-11(14(23)24)12(7-22)16(18,19)20/h1-4,10-13H,5-7H2,(H,21,25)(H,23,24)/t10-,11+,12+,13+/m0/s1
InChIKeyCJULFOOKRZGXPX-UMSGYPCISA-N
MW376.76 g/mol
LogP3.10
Rot. Bonds3

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

(3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122012883) has the molecular formula C16H16ClF3N2O3 and a molecular weight of 376.76 g/mol. Its IUPAC name is (3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122012883
Molecular FormulaC16H16ClF3N2O3
Molecular Weight376.76 g/mol
Exact Mass376.08
IUPAC Name(3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)N[C@@H]2C[C@H]2c2cccc(Cl)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H16ClF3N2O3/c17-9-3-1-2-8(4-9)10-5-13(10)21-15(25)22-6-11(14(23)24)12(7-22)16(18,19)20/h1-4,10-13H,5-7H2,(H,21,25)(H,23,24)/t10-,11+,12+,13+/m0/s1
InChIKeyCJULFOOKRZGXPX-UMSGYPCISA-N
XLogP3.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.76
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122012883) is (3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)N[C@@H]2C[C@H]2c2cccc(Cl)c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CJULFOOKRZGXPX-UMSGYPCISA-N. The full InChI is InChI=1S/C16H16ClF3N2O3/c17-9-3-1-2-8(4-9)10-5-13(10)21-15(25)22-6-11(14(23)24)12(7-22)16(18,19)20/h1-4,10-13H,5-7H2,(H,21,25)(H,23,24)/t10-,11+,12+,13+/m0/s1.
What are the key properties of (3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 376.76 g/mol, XLogP of 3.10, 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,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122012883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).