(3S,4S)-4-methyl-1-(2-oxo-3H-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid

C14H14N2O5 — CID 155966886

IUPAC(3S,4S)-4-methyl-1-(2-oxo-3H-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cccc3[nH]c(=O)oc23)C[C@H]1C(=O)O
InChIInChI=1S/C14H14N2O5/c1-7-5-16(6-9(7)13(18)19)12(17)8-3-2-4-10-11(8)21-14(20)15-10/h2-4,7,9H,5-6H2,1H3,(H,15,20)(H,18,19)/t7-,9-/m1/s1
InChIKeyTZMSGRKICMJVLM-VXNVDRBHSA-N
MW290.27 g/mol
LogP0.91
Rot. Bonds2

About (3S,4S)-4-methyl-1-(2-oxo-3H-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(2-oxo-3H-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 155966886) has the molecular formula C14H14N2O5 and a molecular weight of 290.27 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(2-oxo-3H-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(2-oxo-3H-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID155966886
Molecular FormulaC14H14N2O5
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name(3S,4S)-4-methyl-1-(2-oxo-3H-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2cccc3[nH]c(=O)oc23)C[C@H]1C(=O)O
InChIInChI=1S/C14H14N2O5/c1-7-5-16(6-9(7)13(18)19)12(17)8-3-2-4-10-11(8)21-14(20)15-10/h2-4,7,9H,5-6H2,1H3,(H,15,20)(H,18,19)/t7-,9-/m1/s1
InChIKeyTZMSGRKICMJVLM-VXNVDRBHSA-N
XLogP0.91
TPSA103.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(2-oxo-3H-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(2-oxo-3H-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid (CID 155966886) is (3S,4S)-4-methyl-1-(2-oxo-3H-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(2-oxo-3H-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(2-oxo-3H-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2cccc3[nH]c(=O)oc23)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(2-oxo-3H-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TZMSGRKICMJVLM-VXNVDRBHSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-7-5-16(6-9(7)13(18)19)12(17)8-3-2-4-10-11(8)21-14(20)15-10/h2-4,7,9H,5-6H2,1H3,(H,15,20)(H,18,19)/t7-,9-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(2-oxo-3H-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(2-oxo-3H-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 290.27 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(2-oxo-3H-1,3-benzoxazole-7-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155966886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).