4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid

C13H19NO5 — CID 167732092

IUPAC4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
SMILESC=CCOC(=O)NCC12CCC(C(=O)O)(CC1)OC2
InChIInChI=1S/C13H19NO5/c1-2-7-18-11(17)14-8-12-3-5-13(6-4-12,10(15)16)19-9-12/h2H,1,3-9H2,(H,14,17)(H,15,16)
InChIKeyOEKQZJNYVJCFIX-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.31
Rot. Bonds5

About 4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid

4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 167732092) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID167732092
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
SMILESC=CCOC(=O)NCC12CCC(C(=O)O)(CC1)OC2
InChIInChI=1S/C13H19NO5/c1-2-7-18-11(17)14-8-12-3-5-13(6-4-12,10(15)16)19-9-12/h2H,1,3-9H2,(H,14,17)(H,15,16)
InChIKeyOEKQZJNYVJCFIX-UHFFFAOYSA-N
XLogP1.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438452
4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid
CID 135391083
4-(aminomethyl)-2-oxabicyclo[2.1.1]hexane-1-carboxylic acid;hydrochloride
CID 154853032
prop-2-enyl N-(4-acetamidobutyl)carbamate
CID 54178304
prop-2-enyl N-(cyclohexylmethyl)carbamate
CID 137320456
prop-2-enyl N-sulfanylcarbamate
CID 90994311
6-(prop-2-enoxycarbonylamino)hexanoic acid
CID 60675511
prop-2-enyl N-(3-trimethoxysilylpropyl)carbamate
CID 18672768
2,2-bis(prop-2-enoxycarbonylamino)propanoic acid
CID 88657328
prop-2-enyl N-(2-aminopropyl)carbamate
CID 11321103
3-methyl-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
CID 65220019
(2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
CID 167742277

Frequently Asked Questions

What is the IUPAC name of 4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid (CID 167732092) is 4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid is C=CCOC(=O)NCC12CCC(C(=O)O)(CC1)OC2.
What is the InChIKey of 4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is OEKQZJNYVJCFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-2-7-18-11(17)14-8-12-3-5-13(6-4-12,10(15)16)19-9-12/h2H,1,3-9H2,(H,14,17)(H,15,16).
What are the key properties of 4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid?
4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 167732092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).