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

C10H15NO3 — CID 115065793

IUPAC2-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid
SMILESCCC1=NC2CC(C(=O)O)CCC2O1
InChIInChI=1S/C10H15NO3/c1-2-9-11-7-5-6(10(12)13)3-4-8(7)14-9/h6-8H,2-5H2,1H3,(H,12,13)
InChIKeyHHUGBNUMTRYRLB-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.45
Rot. Bonds2

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

2-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid (PubChem CID 115065793) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid
PubChem CID115065793
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid
SMILESCCC1=NC2CC(C(=O)O)CCC2O1
InChIInChI=1S/C10H15NO3/c1-2-9-11-7-5-6(10(12)13)3-4-8(7)14-9/h6-8H,2-5H2,1H3,(H,12,13)
InChIKeyHHUGBNUMTRYRLB-UHFFFAOYSA-N
XLogP1.45
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid
CID 115065977
2-[(3-hydroxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
CID 115066412
(3R)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87620836
2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
CID 115066270
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
(3aS,5S)-N-heptan-4-yl-2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxamide
CID 138509657
2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid
CID 118271051
ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 174903324
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
(2S,3aR,5R,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-5-carboxylic acid
CID 125494307
trans-(1S,3S)-3-ethylsulfonylcyclopentane-1-carboxylic acid
CID 99998180
2-[4-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
CID 115066348

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid (CID 115065793) is 2-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid is CCC1=NC2CC(C(=O)O)CCC2O1.
What is the InChIKey of 2-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is HHUGBNUMTRYRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-9-11-7-5-6(10(12)13)3-4-8(7)14-9/h6-8H,2-5H2,1H3,(H,12,13).
What are the key properties of 2-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid?
2-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 115065793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).