4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

C15H19NO5 — CID 68578112

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCOc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H19NO5/c1-15(2,3)21-14(19)16-7-8-20-12-10(9-16)5-4-6-11(12)13(17)18/h4-6H,7-9H2,1-3H3,(H,17,18)
InChIKeyLSIKYZAIXJTXIB-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.51
Rot. Bonds1

About 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (PubChem CID 68578112) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
PubChem CID68578112
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCOc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H19NO5/c1-15(2,3)21-14(19)16-7-8-20-12-10(9-16)5-4-6-11(12)13(17)18/h4-6H,7-9H2,1-3H3,(H,17,18)
InChIKeyLSIKYZAIXJTXIB-UHFFFAOYSA-N
XLogP2.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid (CID 68578112) is 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is CC(C)(C)OC(=O)N1CCOc2c(cccc2C(=O)O)C1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
The InChIKey is LSIKYZAIXJTXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-15(2,3)21-14(19)16-7-8-20-12-10(9-16)5-4-6-11(12)13(17)18/h4-6H,7-9H2,1-3H3,(H,17,18).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid is sourced from PubChem (CID 68578112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).