3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid

C16H14ClN3O6 — CID 131968354

IUPAC3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESC[C@@](O)(Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ncccn1
InChIInChI=1S/C16H14ClN3O6/c1-16(24,14-18-4-2-5-19-14)26-11-8-12-10(7-9(11)17)20(15(23)25-12)6-3-13(21)22/h2,4-5,7-8,24H,3,6H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyQTRPPGNKFJFDKC-MRXNPFEDSA-N
MW379.76 g/mol
LogP1.76
Rot. Bonds6

About 3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid

3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 131968354) has the molecular formula C16H14ClN3O6 and a molecular weight of 379.76 g/mol. Its IUPAC name is 3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID131968354
Molecular FormulaC16H14ClN3O6
Molecular Weight379.76 g/mol
Exact Mass379.06
IUPAC Name3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESC[C@@](O)(Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ncccn1
InChIInChI=1S/C16H14ClN3O6/c1-16(24,14-18-4-2-5-19-14)26-11-8-12-10(7-9(11)17)20(15(23)25-12)6-3-13(21)22/h2,4-5,7-8,24H,3,6H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyQTRPPGNKFJFDKC-MRXNPFEDSA-N
XLogP1.76
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (CID 131968354) is 3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is C[C@@](O)(Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ncccn1.
What is the InChIKey of 3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The InChIKey is QTRPPGNKFJFDKC-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H14ClN3O6/c1-16(24,14-18-4-2-5-19-14)26-11-8-12-10(7-9(11)17)20(15(23)25-12)6-3-13(21)22/h2,4-5,7-8,24H,3,6H2,1H3,(H,21,22)/t16-/m1/s1.
What are the key properties of 3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 379.76 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[(1R)-1-hydroxy-1-pyrimidin-2-ylethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 131968354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).