(3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C15H17Cl2F3N2O3 — CID 120954587

About (3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120954587) has the molecular formula C15H17Cl2F3N2O3 and a molecular weight of 401.21 g/mol. Its IUPAC name is (3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
• PubChem CID: 120954587
• Molecular Formula: C15H17Cl2F3N2O3
• Molecular Weight: 401.21 g/mol
• Exact Mass: 400.06
• IUPAC Name: (3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C15H16ClF3N2O3.ClH/c16-10-3-1-9(2-4-10)5-20-13(22)8-21-6-11(14(23)24)12(7-21)15(17,18)19;/h1-4,11-12H,5-8H2,(H,20,22)(H,23,24);1H/t11-,12-;/m1./s1
• InChIKey: HNNCZRJNMBHNMP-MNMPKAIFSA-N
• XLogP: 2.57
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.21
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?

The IUPAC name of (3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120954587) is (3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for (3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?

The canonical SMILES for (3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)NCc1ccc(Cl)cc1.

What is the InChIKey of (3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?

The InChIKey is HNNCZRJNMBHNMP-MNMPKAIFSA-N. The full InChI is InChI=1S/C15H16ClF3N2O3.ClH/c16-10-3-1-9(2-4-10)5-20-13(22)8-21-6-11(14(23)24)12(7-21)15(17,18)19;/h1-4,11-12H,5-8H2,(H,20,22)(H,23,24);1H/t11-,12-;/m1./s1.

What are the key properties of (3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?

(3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 401.21 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120954587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).