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

C19H23F3N2O3 — CID 122002975

IUPAC(3S,4S)-1-[(2-benzylcyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NC2CCCC2Cc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C19H23F3N2O3/c20-19(21,22)15-11-24(10-14(15)17(25)26)18(27)23-16-8-4-7-13(16)9-12-5-2-1-3-6-12/h1-3,5-6,13-16H,4,7-11H2,(H,23,27)(H,25,26)/t13?,14-,15-,16?/m1/s1
InChIKeyGZQOUGGJDLCVGH-LVDPKSTMSA-N
MW384.40 g/mol
LogP3.30
Rot. Bonds4

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

(3S,4S)-1-[(2-benzylcyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122002975) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is (3S,4S)-1-[(2-benzylcyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-benzylcyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122002975
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Name(3S,4S)-1-[(2-benzylcyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NC2CCCC2Cc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C19H23F3N2O3/c20-19(21,22)15-11-24(10-14(15)17(25)26)18(27)23-16-8-4-7-13(16)9-12-5-2-1-3-6-12/h1-3,5-6,13-16H,4,7-11H2,(H,23,27)(H,25,26)/t13?,14-,15-,16?/m1/s1
InChIKeyGZQOUGGJDLCVGH-LVDPKSTMSA-N
XLogP3.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-benzylcyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-benzylcyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122002975) is (3S,4S)-1-[(2-benzylcyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-benzylcyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-benzylcyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NC2CCCC2Cc2ccccc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(2-benzylcyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GZQOUGGJDLCVGH-LVDPKSTMSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c20-19(21,22)15-11-24(10-14(15)17(25)26)18(27)23-16-8-4-7-13(16)9-12-5-2-1-3-6-12/h1-3,5-6,13-16H,4,7-11H2,(H,23,27)(H,25,26)/t13?,14-,15-,16?/m1/s1.
What are the key properties of (3S,4S)-1-[(2-benzylcyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-benzylcyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 384.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-benzylcyclopentyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122002975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).