2,2-dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid

C8H13NO3 — CID 135124334

IUPAC2,2-dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid
SMILESCC1(C)CN(C(=O)O)CC=CO1
InChIInChI=1S/C8H13NO3/c1-8(2)6-9(7(10)11)4-3-5-12-8/h3,5H,4,6H2,1-2H3,(H,10,11)
InChIKeyPNYPKHGGGRDINK-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.29
Rot. Bonds

About 2,2-dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid

2,2-dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid (PubChem CID 135124334) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2,2-dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid
PubChem CID135124334
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2,2-dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid
SMILESCC1(C)CN(C(=O)O)CC=CO1
InChIInChI=1S/C8H13NO3/c1-8(2)6-9(7(10)11)4-3-5-12-8/h3,5H,4,6H2,1-2H3,(H,10,11)
InChIKeyPNYPKHGGGRDINK-UHFFFAOYSA-N
XLogP1.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid (CID 135124334) is 2,2-dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid is CC1(C)CN(C(=O)O)CC=CO1.
What is the InChIKey of 2,2-dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid?
The InChIKey is PNYPKHGGGRDINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2)6-9(7(10)11)4-3-5-12-8/h3,5H,4,6H2,1-2H3,(H,10,11).
What are the key properties of 2,2-dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid?
2,2-dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid is sourced from PubChem (CID 135124334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).