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

C13H19NO4 — CID 135391083

IUPAC4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid
SMILESC=CCOC(=O)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C13H19NO4/c1-2-9-18-11(17)14-13-6-3-12(4-7-13,5-8-13)10(15)16/h2H,1,3-9H2,(H,14,17)(H,15,16)
InChIKeyWJQRLNOCWZTIJG-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.08
Rot. Bonds4

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

4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 135391083) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID135391083
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid
SMILESC=CCOC(=O)NC12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C13H19NO4/c1-2-9-18-11(17)14-13-6-3-12(4-7-13,5-8-13)10(15)16/h2H,1,3-9H2,(H,14,17)(H,15,16)
InChIKeyWJQRLNOCWZTIJG-UHFFFAOYSA-N
XLogP2.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(prop-2-enoxycarbonylamino)bicyclo[2.1.1]hexane-2-carboxylic acid
CID 167728871
4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid
CID 70476769
4-[(prop-2-enoxycarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438452
4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid
CID 178000395
5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 167731828
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
prop-2-enyl N-sulfanylcarbamate
CID 90994311
4-[(prop-2-enoxycarbonylamino)methyl]-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
CID 167732092
4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.1.1]hexane-1-carboxylic acid
CID 25324806
prop-2-enyl N-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]carbamate
CID 142837542
benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid
CID 160751421
2,2-bis(prop-2-enoxycarbonylamino)propanoic acid
CID 88657328

Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid (CID 135391083) is 4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid is C=CCOC(=O)NC12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is WJQRLNOCWZTIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-9-18-11(17)14-13-6-3-12(4-7-13,5-8-13)10(15)16/h2H,1,3-9H2,(H,14,17)(H,15,16).
What are the key properties of 4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid?
4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-enoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 135391083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).