(4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid

C21H22N4O6 — CID 175940446

IUPAC(4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOCC1C[C@@H](NC(=O)c2nc(-c3cc(C#N)ccc3OC3CC3)co2)CN1C(=O)O
InChIInChI=1S/C21H22N4O6/c1-29-10-14-7-13(9-25(14)21(27)28)23-19(26)20-24-17(11-30-20)16-6-12(8-22)2-5-18(16)31-15-3-4-15/h2,5-6,11,13-15H,3-4,7,9-10H2,1H3,(H,23,26)(H,27,28)/t13-,14?/m1/s1
InChIKeySLXJFDKBOMDDJQ-KWCCSABGSA-N
MW426.43 g/mol
LogP2.25
Rot. Bonds7

About (4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid

(4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 175940446) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is (4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID175940446
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name(4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOCC1C[C@@H](NC(=O)c2nc(-c3cc(C#N)ccc3OC3CC3)co2)CN1C(=O)O
InChIInChI=1S/C21H22N4O6/c1-29-10-14-7-13(9-25(14)21(27)28)23-19(26)20-24-17(11-30-20)16-6-12(8-22)2-5-18(16)31-15-3-4-15/h2,5-6,11,13-15H,3-4,7,9-10H2,1H3,(H,23,26)(H,27,28)/t13-,14?/m1/s1
InChIKeySLXJFDKBOMDDJQ-KWCCSABGSA-N
XLogP2.25
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid (CID 175940446) is (4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid is COCC1C[C@@H](NC(=O)c2nc(-c3cc(C#N)ccc3OC3CC3)co2)CN1C(=O)O.
What is the InChIKey of (4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is SLXJFDKBOMDDJQ-KWCCSABGSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-29-10-14-7-13(9-25(14)21(27)28)23-19(26)20-24-17(11-30-20)16-6-12(8-22)2-5-18(16)31-15-3-4-15/h2,5-6,11,13-15H,3-4,7,9-10H2,1H3,(H,23,26)(H,27,28)/t13-,14?/m1/s1.
What are the key properties of (4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
(4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 426.43 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[4-(5-cyano-2-cyclopropyloxyphenyl)-1,3-oxazole-2-carbonyl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175940446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).