ethyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate

C13H21NO2 — CID 58895262

IUPACethyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate
SMILESC=C(C)C1CC=C(CNC(=O)OCC)CC1
InChIInChI=1S/C13H21NO2/c1-4-16-13(15)14-9-11-5-7-12(8-6-11)10(2)3/h5,12H,2,4,6-9H2,1,3H3,(H,14,15)
InChIKeyJHEICFNICLEAKS-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.04
Rot. Bonds4

About ethyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate

ethyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate (PubChem CID 58895262) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate
PubChem CID58895262
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate
SMILESC=C(C)C1CC=C(CNC(=O)OCC)CC1
InChIInChI=1S/C13H21NO2/c1-4-16-13(15)14-9-11-5-7-12(8-6-11)10(2)3/h5,12H,2,4,6-9H2,1,3H3,(H,14,15)
InChIKeyJHEICFNICLEAKS-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate?
The IUPAC name of ethyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate (CID 58895262) is ethyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate.
What is the SMILES notation for ethyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate?
The canonical SMILES for ethyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate is C=C(C)C1CC=C(CNC(=O)OCC)CC1.
What is the InChIKey of ethyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate?
The InChIKey is JHEICFNICLEAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-16-13(15)14-9-11-5-7-12(8-6-11)10(2)3/h5,12H,2,4,6-9H2,1,3H3,(H,14,15).
What are the key properties of ethyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate?
ethyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate has a molecular weight of 223.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]carbamate is sourced from PubChem (CID 58895262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).