prop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate

C11H17N3O3 — CID 54267162

IUPACprop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate
SMILESC=CCOC(=O)NCCCCNC(=O)CC#N
InChIInChI=1S/C11H17N3O3/c1-2-9-17-11(16)14-8-4-3-7-13-10(15)5-6-12/h2H,1,3-5,7-9H2,(H,13,15)(H,14,16)
InChIKeyRHOQMPLWMYKQSM-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.71
Rot. Bonds8

About prop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate

prop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate (PubChem CID 54267162) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is prop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate
PubChem CID54267162
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nameprop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate
SMILESC=CCOC(=O)NCCCCNC(=O)CC#N
InChIInChI=1S/C11H17N3O3/c1-2-9-17-11(16)14-8-4-3-7-13-10(15)5-6-12/h2H,1,3-5,7-9H2,(H,13,15)(H,14,16)
InChIKeyRHOQMPLWMYKQSM-UHFFFAOYSA-N
XLogP0.71
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-methylpentan-1-amine;prop-2-enyl N-pentylcarbamate
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N-[4-[(2-cyanoacetyl)amino]butyl]-2-methylprop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate?
The IUPAC name of prop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate (CID 54267162) is prop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate?
The canonical SMILES for prop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate is C=CCOC(=O)NCCCCNC(=O)CC#N.
What is the InChIKey of prop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate?
The InChIKey is RHOQMPLWMYKQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-9-17-11(16)14-8-4-3-7-13-10(15)5-6-12/h2H,1,3-5,7-9H2,(H,13,15)(H,14,16).
What are the key properties of prop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate?
prop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate has a molecular weight of 239.27 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[4-[(2-cyanoacetyl)amino]butyl]carbamate is sourced from PubChem (CID 54267162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).