3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid

C15H19NO3 — CID 76979609

IUPAC3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1CN1CCCOCC1
InChIInChI=1S/C15H19NO3/c17-15(18)7-6-13-4-1-2-5-14(13)12-16-8-3-10-19-11-9-16/h1-2,4-7H,3,8-12H2,(H,17,18)
InChIKeyOCHSXXXRURDDBN-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.01
Rot. Bonds4

About 3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid

3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 76979609) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
PubChem CID76979609
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1CN1CCCOCC1
InChIInChI=1S/C15H19NO3/c17-15(18)7-6-13-4-1-2-5-14(13)12-16-8-3-10-19-11-9-16/h1-2,4-7H,3,8-12H2,(H,17,18)
InChIKeyOCHSXXXRURDDBN-UHFFFAOYSA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.01
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

(E)-3-[2-(2-morpholin-4-ylethoxymethyl)phenyl]prop-2-enoic acid
CID 18765885
(E)-3-[5-fluoro-2-(morpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 109375365
3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77002011
3-[3-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid
CID 76979620
(E)-3-[2-(2-hydroxy-3-piperidin-1-ylpropyl)phenyl]prop-2-enoic acid
CID 18372384
CID 131887032
CID 131887032
3-[2-(azepan-1-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
CID 76909181
3-[2-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76987316
(E)-3-[2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 115966742
(E)-3-[2-(oxan-4-yloxymethyl)phenyl]prop-2-enoic acid
CID 109375604
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-(4-morpholin-4-ylnaphthalen-1-yl)prop-2-enoic acid
CID 122703391

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid (CID 76979609) is 3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccccc1CN1CCCOCC1.
What is the InChIKey of 3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is OCHSXXXRURDDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c17-15(18)7-6-13-4-1-2-5-14(13)12-16-8-3-10-19-11-9-16/h1-2,4-7H,3,8-12H2,(H,17,18).
What are the key properties of 3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid?
3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76979609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).