2-[2-(prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid

C13H19NO3 — CID 89206514

IUPAC2-[2-(prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC=CC(=O)NC(C)CC1C(C(=O)O)CC2CC21
InChIInChI=1S/C13H19NO3/c1-3-12(15)14-7(2)4-10-9-5-8(9)6-11(10)13(16)17/h3,7-11H,1,4-6H2,2H3,(H,14,15)(H,16,17)
InChIKeyYCRADTCTVCRZES-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.42
Rot. Bonds5

About 2-[2-(prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid

2-[2-(prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 89206514) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[2-(prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID89206514
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[2-(prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC=CC(=O)NC(C)CC1C(C(=O)O)CC2CC21
InChIInChI=1S/C13H19NO3/c1-3-12(15)14-7(2)4-10-9-5-8(9)6-11(10)13(16)17/h3,7-11H,1,4-6H2,2H3,(H,14,15)(H,16,17)
InChIKeyYCRADTCTVCRZES-UHFFFAOYSA-N
XLogP1.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.42
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 2-[2-(prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of 2-[2-(prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid (CID 89206514) is 2-[2-(prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for 2-[2-(prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for 2-[2-(prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid is C=CC(=O)NC(C)CC1C(C(=O)O)CC2CC21.
What is the InChIKey of 2-[2-(prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is YCRADTCTVCRZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-12(15)14-7(2)4-10-9-5-8(9)6-11(10)13(16)17/h3,7-11H,1,4-6H2,2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid?
2-[2-(prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 89206514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).