3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid

C9H15NO3 — CID 79896090

IUPAC3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid
SMILESCC1CN(C=CC(=O)O)CCCO1
InChIInChI=1S/C9H15NO3/c1-8-7-10(4-2-6-13-8)5-3-9(11)12/h3,5,8H,2,4,6-7H2,1H3,(H,11,12)
InChIKeyFBPPEWHYWLLFOS-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.70
Rot. Bonds2

About 3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid

3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid (PubChem CID 79896090) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid
PubChem CID79896090
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid
SMILESCC1CN(C=CC(=O)O)CCCO1
InChIInChI=1S/C9H15NO3/c1-8-7-10(4-2-6-13-8)5-3-9(11)12/h3,5,8H,2,4,6-7H2,1H3,(H,11,12)
InChIKeyFBPPEWHYWLLFOS-UHFFFAOYSA-N
XLogP0.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid?
The IUPAC name of 3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid (CID 79896090) is 3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid is CC1CN(C=CC(=O)O)CCCO1.
What is the InChIKey of 3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid?
The InChIKey is FBPPEWHYWLLFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-8-7-10(4-2-6-13-8)5-3-9(11)12/h3,5,8H,2,4,6-7H2,1H3,(H,11,12).
What are the key properties of 3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid?
3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,4-oxazepan-4-yl)prop-2-enoic acid is sourced from PubChem (CID 79896090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).