ethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate

C12H20ClNO2 — CID 115924325

IUPACethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate
SMILESC=C(Cl)CNC1CCC(C(=O)OCC)CC1
InChIInChI=1S/C12H20ClNO2/c1-3-16-12(15)10-4-6-11(7-5-10)14-8-9(2)13/h10-11,14H,2-8H2,1H3
InChIKeyPTLMNGXEQMANFJ-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.45
Rot. Bonds5

About ethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate

ethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate (PubChem CID 115924325) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is ethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate
PubChem CID115924325
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Nameethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate
SMILESC=C(Cl)CNC1CCC(C(=O)OCC)CC1
InChIInChI=1S/C12H20ClNO2/c1-3-16-12(15)10-4-6-11(7-5-10)14-8-9(2)13/h10-11,14H,2-8H2,1H3
InChIKeyPTLMNGXEQMANFJ-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylic acid
CID 60808095
ethyl 4-(2-hydroxyethylamino)cyclohexane-1-carboxylate
CID 66671278
ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate
CID 60933173
ethyl 1-[2-(cyclopropylamino)acetyl]piperidine-4-carboxylate
CID 54917942
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid
CID 62230215
ethyl 4-[(3-amino-3-methylbutyl)amino]cyclohexane-1-carboxylate
CID 112753907
ethyl 4-(cycloheptylamino)cyclohexane-1-carboxylate
CID 54867024
ethyl 4-(cyclooctylamino)cyclohexane-1-carboxylate
CID 60934314
ethyl 4-(methoxycarbonylamino)cyclohexane-1-carboxylate
CID 115270432

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate (CID 115924325) is ethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate is C=C(Cl)CNC1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate?
The InChIKey is PTLMNGXEQMANFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO2/c1-3-16-12(15)10-4-6-11(7-5-10)14-8-9(2)13/h10-11,14H,2-8H2,1H3.
What are the key properties of ethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate?
ethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate has a molecular weight of 245.75 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 115924325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).