3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid

C15H17NO4 — CID 76979165

IUPAC3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)N2CCCOCC2)c1
InChIInChI=1S/C15H17NO4/c17-14(18)6-5-12-3-1-4-13(11-12)15(19)16-7-2-9-20-10-8-16/h1,3-6,11H,2,7-10H2,(H,17,18)
InChIKeyMMQCIIVLPHENQV-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.65
Rot. Bonds3

About 3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid

3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid (PubChem CID 76979165) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid
PubChem CID76979165
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)N2CCCOCC2)c1
InChIInChI=1S/C15H17NO4/c17-14(18)6-5-12-3-1-4-13(11-12)15(19)16-7-2-9-20-10-8-16/h1,3-6,11H,2,7-10H2,(H,17,18)
InChIKeyMMQCIIVLPHENQV-UHFFFAOYSA-N
XLogP1.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.65
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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Related Compounds

3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76906794
[3-(morpholine-4-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051623
3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77016560
(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 109375240
3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906517
3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
CID 76906957
3-[3-(morpholine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 115277723
3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid
CID 77126544
(E)-4-[3-(morpholine-4-carbonyl)anilino]-4-oxobut-2-enoic acid
CID 17205425
3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76979174
3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906648
(E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 115966680

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid (CID 76979165) is 3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(C(=O)N2CCCOCC2)c1.
What is the InChIKey of 3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid?
The InChIKey is MMQCIIVLPHENQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-14(18)6-5-12-3-1-4-13(11-12)15(19)16-7-2-9-20-10-8-16/h1,3-6,11H,2,7-10H2,(H,17,18).
What are the key properties of 3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid?
3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76979165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).