(3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C11H12ClF3N2O4 — CID 120949128

IUPAC(3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1ocnc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C11H11F3N2O4.ClH/c1-5-8(15-4-20-5)9(17)16-2-6(10(18)19)7(3-16)11(12,13)14;/h4,6-7H,2-3H2,1H3,(H,18,19);1H/t6-,7-;/m1./s1
InChIKeyHUJXUUDCLKTOMZ-ZJLYAJKPSA-N
MW328.67 g/mol
LogP1.74
Rot. Bonds2

About (3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120949128) has the molecular formula C11H12ClF3N2O4 and a molecular weight of 328.67 g/mol. Its IUPAC name is (3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120949128
Molecular FormulaC11H12ClF3N2O4
Molecular Weight328.67 g/mol
Exact Mass328.04
IUPAC Name(3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1ocnc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C11H11F3N2O4.ClH/c1-5-8(15-4-20-5)9(17)16-2-6(10(18)19)7(3-16)11(12,13)14;/h4,6-7H,2-3H2,1H3,(H,18,19);1H/t6-,7-;/m1./s1
InChIKeyHUJXUUDCLKTOMZ-ZJLYAJKPSA-N
XLogP1.74
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.67
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120949128) is (3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cc1ocnc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl.
What is the InChIKey of (3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is HUJXUUDCLKTOMZ-ZJLYAJKPSA-N. The full InChI is InChI=1S/C11H11F3N2O4.ClH/c1-5-8(15-4-20-5)9(17)16-2-6(10(18)19)7(3-16)11(12,13)14;/h4,6-7H,2-3H2,1H3,(H,18,19);1H/t6-,7-;/m1./s1.
What are the key properties of (3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 328.67 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120949128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).