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

C16H20ClF3N2O3 — CID 120954423

IUPAC(3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1ccc(NC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C)c1.Cl
InChIInChI=1S/C16H19F3N2O3.ClH/c1-9-3-4-13(10(2)5-9)20-14(22)8-21-6-11(15(23)24)12(7-21)16(17,18)19;/h3-5,11-12H,6-8H2,1-2H3,(H,20,22)(H,23,24);1H/t11-,12-;/m1./s1
InChIKeyZHKNWYNDOAWIHS-MNMPKAIFSA-N
MW380.79 g/mol
LogP2.86
Rot. Bonds4

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

(3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120954423) has the molecular formula C16H20ClF3N2O3 and a molecular weight of 380.79 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120954423
Molecular FormulaC16H20ClF3N2O3
Molecular Weight380.79 g/mol
Exact Mass380.11
IUPAC Name(3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1ccc(NC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C)c1.Cl
InChIInChI=1S/C16H19F3N2O3.ClH/c1-9-3-4-13(10(2)5-9)20-14(22)8-21-6-11(15(23)24)12(7-21)16(17,18)19;/h3-5,11-12H,6-8H2,1-2H3,(H,20,22)(H,23,24);1H/t11-,12-;/m1./s1
InChIKeyZHKNWYNDOAWIHS-MNMPKAIFSA-N
XLogP2.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(3S,4S)-1-[2-(2-ethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954144
(3S,4S)-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954443
2-[1-[2-(2,4-dimethylanilino)-2-oxoethyl]azetidin-3-yl]propanoic acid
CID 116683929
2-(3-amino-4-methylpyrrolidin-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 103576767
2-[4,7-bis(carboxymethyl)-10-[2-(2,4-dimethylanilino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 58121003
(3S,4S)-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954555
2-(2,6-dimethylmorpholin-4-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 51170490
1-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121633
(3S,4S)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953774
(3S,4S)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953850
1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719829
(3S,4S)-1-[2-[(5-ethylthiophen-2-yl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954433

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120954423) is (3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cc1ccc(NC(=O)CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C)c1.Cl.
What is the InChIKey of (3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is ZHKNWYNDOAWIHS-MNMPKAIFSA-N. The full InChI is InChI=1S/C16H19F3N2O3.ClH/c1-9-3-4-13(10(2)5-9)20-14(22)8-21-6-11(15(23)24)12(7-21)16(17,18)19;/h3-5,11-12H,6-8H2,1-2H3,(H,20,22)(H,23,24);1H/t11-,12-;/m1./s1.
What are the key properties of (3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 380.79 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120954423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).