(3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

C16H22N2O4 — CID 70756589

IUPAC(3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1CCC(=O)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1
InChIInChI=1S/C16H22N2O4/c1-9-12(10(2)22-17-9)5-6-15(19)18-7-13(11-3-4-11)14(8-18)16(20)21/h11,13-14H,3-8H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyQURRLCMVZOLUJS-UONOGXRCSA-N
MW306.36 g/mol
LogP1.79
Rot. Bonds5

About (3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 70756589) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID70756589
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1noc(C)c1CCC(=O)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1
InChIInChI=1S/C16H22N2O4/c1-9-12(10(2)22-17-9)5-6-15(19)18-7-13(11-3-4-11)14(8-18)16(20)21/h11,13-14H,3-8H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
InChIKeyQURRLCMVZOLUJS-UONOGXRCSA-N
XLogP1.79
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 70756589) is (3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid is Cc1noc(C)c1CCC(=O)N1C[C@@H](C(=O)O)[C@H](C2CC2)C1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QURRLCMVZOLUJS-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-9-12(10(2)22-17-9)5-6-15(19)18-7-13(11-3-4-11)14(8-18)16(20)21/h11,13-14H,3-8H2,1-2H3,(H,20,21)/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70756589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).