(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C18H22ClF3N2O3 — CID 120953999

IUPAC(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H21F3N2O3.ClH/c19-18(20,21)15-10-22(9-14(15)17(25)26)11-16(24)23(13-6-7-13)8-12-4-2-1-3-5-12;/h1-5,13-15H,6-11H2,(H,25,26);1H/t14-,15-;/m1./s1
InChIKeyUEFLGGZMDPACBO-CTHHTMFSSA-N
MW406.83 g/mol
LogP2.79
Rot. Bonds6

About (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120953999) has the molecular formula C18H22ClF3N2O3 and a molecular weight of 406.83 g/mol. Its IUPAC name is (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120953999
Molecular FormulaC18H22ClF3N2O3
Molecular Weight406.83 g/mol
Exact Mass406.13
IUPAC Name(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C18H21F3N2O3.ClH/c19-18(20,21)15-10-22(9-14(15)17(25)26)11-16(24)23(13-6-7-13)8-12-4-2-1-3-5-12;/h1-5,13-15H,6-11H2,(H,25,26);1H/t14-,15-;/m1./s1
InChIKeyUEFLGGZMDPACBO-CTHHTMFSSA-N
XLogP2.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120953999) is (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CN(CC(=O)N(Cc2ccccc2)C2CC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is UEFLGGZMDPACBO-CTHHTMFSSA-N. The full InChI is InChI=1S/C18H21F3N2O3.ClH/c19-18(20,21)15-10-22(9-14(15)17(25)26)11-16(24)23(13-6-7-13)8-12-4-2-1-3-5-12;/h1-5,13-15H,6-11H2,(H,25,26);1H/t14-,15-;/m1./s1.
What are the key properties of (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 406.83 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-[benzyl(cyclopropyl)amino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120953999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).