4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid

C10H13NO3 — CID 178000395

IUPAC4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid
SMILESC=CC(=O)NC12CCC(C(=O)O)(C1)C2
InChIInChI=1S/C10H13NO3/c1-2-7(12)11-10-4-3-9(5-10,6-10)8(13)14/h2H,1,3-6H2,(H,11,12)(H,13,14)
InChIKeyNPEASBXGFQQYHO-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.69
Rot. Bonds3

About 4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid

4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid (PubChem CID 178000395) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid
PubChem CID178000395
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid
SMILESC=CC(=O)NC12CCC(C(=O)O)(C1)C2
InChIInChI=1S/C10H13NO3/c1-2-7(12)11-10-4-3-9(5-10,6-10)8(13)14/h2H,1,3-6H2,(H,11,12)(H,13,14)
InChIKeyNPEASBXGFQQYHO-UHFFFAOYSA-N
XLogP0.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid?
The IUPAC name of 4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid (CID 178000395) is 4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid.
What is the SMILES notation for 4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid?
The canonical SMILES for 4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid is C=CC(=O)NC12CCC(C(=O)O)(C1)C2.
What is the InChIKey of 4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid?
The InChIKey is NPEASBXGFQQYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-7(12)11-10-4-3-9(5-10,6-10)8(13)14/h2H,1,3-6H2,(H,11,12)(H,13,14).
What are the key properties of 4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid?
4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-enoylamino)bicyclo[2.1.1]hexane-1-carboxylic acid is sourced from PubChem (CID 178000395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).