4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]oxolane-3-carboxylic acid

C14H14N2O5 — CID 66221426

IUPAC4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]oxolane-3-carboxylic acid
SMILESO=C(Cc1noc2ccccc12)NC1COCC1C(=O)O
InChIInChI=1S/C14H14N2O5/c17-13(15-11-7-20-6-9(11)14(18)19)5-10-8-3-1-2-4-12(8)21-16-10/h1-4,9,11H,5-7H2,(H,15,17)(H,18,19)
InChIKeyJHQYYBSMTDAXGN-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.59
Rot. Bonds4

About 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]oxolane-3-carboxylic acid

4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]oxolane-3-carboxylic acid (PubChem CID 66221426) has the molecular formula C14H14N2O5 and a molecular weight of 290.27 g/mol. Its IUPAC name is 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]oxolane-3-carboxylic acid
PubChem CID66221426
Molecular FormulaC14H14N2O5
Molecular Weight290.27 g/mol
Exact Mass290.09
IUPAC Name4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]oxolane-3-carboxylic acid
SMILESO=C(Cc1noc2ccccc12)NC1COCC1C(=O)O
InChIInChI=1S/C14H14N2O5/c17-13(15-11-7-20-6-9(11)14(18)19)5-10-8-3-1-2-4-12(8)21-16-10/h1-4,9,11H,5-7H2,(H,15,17)(H,18,19)
InChIKeyJHQYYBSMTDAXGN-UHFFFAOYSA-N
XLogP0.59
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-benzoxazol-3-yl)-N-[(3S,4S)-4-piperidin-1-yloxolan-3-yl]acetamide
CID 133260546
2-(1,2-benzoxazol-3-yl)-N-(2-phenylcyclopropyl)acetamide
CID 86843710
2-(1,2-benzoxazol-3-yl)-N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]acetamide
CID 163318902
2-(1,2-benzoxazol-3-yl)-N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]acetamide
CID 154569542
2-(1,2-benzoxazol-3-yl)-N',N'-diphenylacetohydrazide
CID 47009947
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
2-(1,2-benzoxazol-3-yl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 35148080
(3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979692
2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155
N-(benzenesulfonyl)-2-(1,2-benzoxazol-3-yl)acetamide
CID 25122234
4-[[2-(3-hydroxyphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 66221632
1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449783

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]oxolane-3-carboxylic acid (CID 66221426) is 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]oxolane-3-carboxylic acid is O=C(Cc1noc2ccccc12)NC1COCC1C(=O)O.
What is the InChIKey of 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]oxolane-3-carboxylic acid?
The InChIKey is JHQYYBSMTDAXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c17-13(15-11-7-20-6-9(11)14(18)19)5-10-8-3-1-2-4-12(8)21-16-10/h1-4,9,11H,5-7H2,(H,15,17)(H,18,19).
What are the key properties of 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]oxolane-3-carboxylic acid?
4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]oxolane-3-carboxylic acid has a molecular weight of 290.27 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66221426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).