(3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C16H16N2O4 — CID 120952058

IUPAC(3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cc(-c3ccccc3)no2)C[C@H]1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-10-8-18(9-12(10)16(20)21)15(19)14-7-13(17-22-14)11-5-3-2-4-6-11/h2-7,10,12H,8-9H2,1H3,(H,20,21)/t10-,12-/m1/s1
InChIKeyXWJROOIALQRXSD-ZYHUDNBSSA-N
MW300.31 g/mol
LogP2.13
Rot. Bonds3

About (3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120952058) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120952058
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cc(-c3ccccc3)no2)C[C@H]1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-10-8-18(9-12(10)16(20)21)15(19)14-7-13(17-22-14)11-5-3-2-4-6-11/h2-7,10,12H,8-9H2,1H3,(H,20,21)/t10-,12-/m1/s1
InChIKeyXWJROOIALQRXSD-ZYHUDNBSSA-N
XLogP2.13
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-methyl-1-(3-pyridin-2-yl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 122112227
1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidine-3-carboxylic acid
CID 119167795
(3,5-dimethylpiperidin-1-yl)-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 46427191
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
[4-(methylamino)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone;hydrochloride
CID 119563333
(3S,4S)-4-methyl-1-(4-phenyl-1,3-thiazole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 122112197
[4-(hydroxymethyl)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 60956875
(3S,4S)-4-methyl-1-(2-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952162
[3-(4-methylphenyl)-1,2-oxazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 86980129
3-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119257353
[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 133128773
(3S,4S)-4-methyl-1-[3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 122112509

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 120952058) is (3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2cc(-c3ccccc3)no2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XWJROOIALQRXSD-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10-8-18(9-12(10)16(20)21)15(19)14-7-13(17-22-14)11-5-3-2-4-6-11/h2-7,10,12H,8-9H2,1H3,(H,20,21)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).