3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid

C16H17NO4 — CID 77126544

IUPAC3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)N2CC3CCC(C2)O3)c1
InChIInChI=1S/C16H17NO4/c18-15(19)7-4-11-2-1-3-12(8-11)16(20)17-9-13-5-6-14(10-17)21-13/h1-4,7-8,13-14H,5-6,9-10H2,(H,18,19)
InChIKeyCVLLKNUSKJPAPD-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.79
Rot. Bonds3

About 3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid

3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid (PubChem CID 77126544) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid
PubChem CID77126544
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)N2CC3CCC(C2)O3)c1
InChIInChI=1S/C16H17NO4/c18-15(19)7-4-11-2-1-3-12(8-11)16(20)17-9-13-5-6-14(10-17)21-13/h1-4,7-8,13-14H,5-6,9-10H2,(H,18,19)
InChIKeyCVLLKNUSKJPAPD-UHFFFAOYSA-N
XLogP1.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.79
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-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid (CID 77126544) is 3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(C(=O)N2CC3CCC(C2)O3)c1.
What is the InChIKey of 3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid?
The InChIKey is CVLLKNUSKJPAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c18-15(19)7-4-11-2-1-3-12(8-11)16(20)17-9-13-5-6-14(10-17)21-13/h1-4,7-8,13-14H,5-6,9-10H2,(H,18,19).
What are the key properties of 3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid?
3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77126544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).