2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid

C16H19NO4 — CID 115065977

IUPAC2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid
SMILESCOc1ccc(CC2=NC3CC(C(=O)O)CCC3O2)cc1
InChIInChI=1S/C16H19NO4/c1-20-12-5-2-10(3-6-12)8-15-17-13-9-11(16(18)19)4-7-14(13)21-15/h2-3,5-6,11,13-14H,4,7-9H2,1H3,(H,18,19)
InChIKeyPQOICBSLRAXDAG-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.29
Rot. Bonds4

About 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid

2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid (PubChem CID 115065977) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid
PubChem CID115065977
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid
SMILESCOc1ccc(CC2=NC3CC(C(=O)O)CCC3O2)cc1
InChIInChI=1S/C16H19NO4/c1-20-12-5-2-10(3-6-12)8-15-17-13-9-11(16(18)19)4-7-14(13)21-15/h2-3,5-6,11,13-14H,4,7-9H2,1H3,(H,18,19)
InChIKeyPQOICBSLRAXDAG-UHFFFAOYSA-N
XLogP2.29
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid (CID 115065977) is 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid is COc1ccc(CC2=NC3CC(C(=O)O)CCC3O2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is PQOICBSLRAXDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-12-5-2-10(3-6-12)8-15-17-13-9-11(16(18)19)4-7-14(13)21-15/h2-3,5-6,11,13-14H,4,7-9H2,1H3,(H,18,19).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid?
2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 115065977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).