2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid

C8H11NO4 — CID 118271051

IUPAC2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid
SMILESO=C1NC2CCC(C(=O)O)CC2O1
InChIInChI=1S/C8H11NO4/c10-7(11)4-1-2-5-6(3-4)13-8(12)9-5/h4-6H,1-3H2,(H,9,12)(H,10,11)
InChIKeyDUWFBWSVYRBYSV-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.35
Rot. Bonds1

About 2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid

2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid (PubChem CID 118271051) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid
PubChem CID118271051
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid
SMILESO=C1NC2CCC(C(=O)O)CC2O1
InChIInChI=1S/C8H11NO4/c10-7(11)4-1-2-5-6(3-4)13-8(12)9-5/h4-6H,1-3H2,(H,9,12)(H,10,11)
InChIKeyDUWFBWSVYRBYSV-UHFFFAOYSA-N
XLogP0.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87620836
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
tert-butyl N-[(3aR,6R,7aR)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-6-yl]carbamate
CID 130303586
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid
CID 77313486
2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
CID 115066270
2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid
CID 83816131
(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
CID 167239882
(3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
CID 11041716
2-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid
CID 115065793
(4S,5S)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 10290857
3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66030110

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid (CID 118271051) is 2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid is O=C1NC2CCC(C(=O)O)CC2O1.
What is the InChIKey of 2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is DUWFBWSVYRBYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c10-7(11)4-1-2-5-6(3-4)13-8(12)9-5/h4-6H,1-3H2,(H,9,12)(H,10,11).
What are the key properties of 2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid?
2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 185.18 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 118271051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).