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

C13H19NO3 — CID 115066270

IUPAC2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)C1CCC2N=C(C3CCCC3)OC2C1
InChIInChI=1S/C13H19NO3/c15-13(16)9-5-6-10-11(7-9)17-12(14-10)8-3-1-2-4-8/h8-11H,1-7H2,(H,15,16)
InChIKeyNLALGSCWNHLUOS-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.23
Rot. Bonds2

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

2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid (PubChem CID 115066270) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
PubChem CID115066270
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)C1CCC2N=C(C3CCCC3)OC2C1
InChIInChI=1S/C13H19NO3/c15-13(16)9-5-6-10-11(7-9)17-12(14-10)8-3-1-2-4-8/h8-11H,1-7H2,(H,15,16)
InChIKeyNLALGSCWNHLUOS-UHFFFAOYSA-N
XLogP2.23
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid (CID 115066270) is 2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid is O=C(O)C1CCC2N=C(C3CCCC3)OC2C1.
What is the InChIKey of 2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is NLALGSCWNHLUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c15-13(16)9-5-6-10-11(7-9)17-12(14-10)8-3-1-2-4-8/h8-11H,1-7H2,(H,15,16).
What are the key properties of 2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid?
2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 115066270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).