(3R,4R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

C16H22N2O4 — CID 120979764

IUPAC(3R,4R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)no1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)13-6-12(17-22-13)14(19)18-7-10(9-4-5-9)11(8-18)15(20)21/h6,9-11H,4-5,7-8H2,1-3H3,(H,20,21)/t10-,11+/m1/s1
InChIKeyREGOVKYOKWTJGF-MNOVXSKESA-N
MW306.36 g/mol
LogP2.15
Rot. Bonds3

About (3R,4R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120979764) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (3R,4R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120979764
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(3R,4R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)no1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)13-6-12(17-22-13)14(19)18-7-10(9-4-5-9)11(8-18)15(20)21/h6,9-11H,4-5,7-8H2,1-3H3,(H,20,21)/t10-,11+/m1/s1
InChIKeyREGOVKYOKWTJGF-MNOVXSKESA-N
XLogP2.15
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-cyclopropyl-1-(1,2,5-thiadiazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120980113
(5-tert-butyl-1,2-oxazol-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119490634
(2R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxylic acid
CID 99639521
(3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 120979181
(3R,4R)-4-cyclopropyl-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978575
(3R,4R)-1-(5-carbamoylpyridine-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978262
(3R,4R)-4-cyclopropyl-1-(2-methyl-2-phenylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979366
(3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978431
(3R,4R)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979899
(3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978348
(3R,4R)-4-cyclopropyl-1-(4-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978925
(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978167

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120979764) is (3R,4R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is CC(C)(C)c1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)no1.
What is the InChIKey of (3R,4R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is REGOVKYOKWTJGF-MNOVXSKESA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)13-6-12(17-22-13)14(19)18-7-10(9-4-5-9)11(8-18)15(20)21/h6,9-11H,4-5,7-8H2,1-3H3,(H,20,21)/t10-,11+/m1/s1.
What are the key properties of (3R,4R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(5-tert-butyl-1,2-oxazole-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).