(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid

C16H16N2O4 — CID 120952551

IUPAC(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3cnco3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-10-7-18(8-13(10)16(20)21)15(19)12-4-2-11(3-5-12)14-6-17-9-22-14/h2-6,9-10,13H,7-8H2,1H3,(H,20,21)/t10-,13-/m1/s1
InChIKeyROOQADMWXSZAQQ-ZWNOBZJWSA-N
MW300.31 g/mol
LogP2.13
Rot. Bonds3

About (3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120952551) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID120952551
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3cnco3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C16H16N2O4/c1-10-7-18(8-13(10)16(20)21)15(19)12-4-2-11(3-5-12)14-6-17-9-22-14/h2-6,9-10,13H,7-8H2,1H3,(H,20,21)/t10-,13-/m1/s1
InChIKeyROOQADMWXSZAQQ-ZWNOBZJWSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid (CID 120952551) is (3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2ccc(-c3cnco3)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ROOQADMWXSZAQQ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10-7-18(8-13(10)16(20)21)15(19)12-4-2-11(3-5-12)14-6-17-9-22-14/h2-6,9-10,13H,7-8H2,1H3,(H,20,21)/t10-,13-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]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-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).