3-(prop-2-enylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C12H17NO3 — CID 6468954

IUPAC3-(prop-2-enylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=CCNC(=O)C1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C12H17NO3/c1-2-5-13-11(14)9-7-3-4-8(6-7)10(9)12(15)16/h2,7-10H,1,3-6H2,(H,13,14)(H,15,16)
InChIKeyHAMXQRSEDGZKRF-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.04
Rot. Bonds4

About 3-(prop-2-enylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(prop-2-enylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 6468954) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-(prop-2-enylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(prop-2-enylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID6468954
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-(prop-2-enylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC=CCNC(=O)C1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C12H17NO3/c1-2-5-13-11(14)9-7-3-4-8(6-7)10(9)12(15)16/h2,7-10H,1,3-6H2,(H,13,14)(H,15,16)
InChIKeyHAMXQRSEDGZKRF-UHFFFAOYSA-N
XLogP1.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-({[2-(1-Cyclohexen-1-yl)ethyl]amino}carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4132674
3-[(Allylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 300675
(1R,2S,3S,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 841716
2-(Allylcarbamoyl)cyclohexanecarboxylic acid
CID 350792
3-{[2-(Cyclohex-1-en-1-yl)ethyl]carbamoyl}-7-(propan-2-ylidene)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887365
3-[Bis(prop-2-enyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 73136216
(1R,2R,3R,4S)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 1350144
3-[(Diallylamino)carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4151902
2-[(Acetylamino)methyl]bicyclo[2.2.1]heptane-2-acetic acid
CID 19361926
3-(2-Bicyclo[2.2.1]heptanylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 57688846
3-(Octadecylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 58722592
2-(Hept-6-enylcarbamoyl)-4-methylcyclopentane-1-carboxylic acid
CID 68101696

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(prop-2-enylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 6468954) is 3-(prop-2-enylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(prop-2-enylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(prop-2-enylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is C=CCNC(=O)C1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-(prop-2-enylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HAMXQRSEDGZKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-5-13-11(14)9-7-3-4-8(6-7)10(9)12(15)16/h2,7-10H,1,3-6H2,(H,13,14)(H,15,16).
What are the key properties of 3-(prop-2-enylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(prop-2-enylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 6468954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).