ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate

C11H18ClNO3 — CID 60933173

IUPACethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)CCl)CC1
InChIInChI=1S/C11H18ClNO3/c1-2-16-11(15)8-3-5-9(6-4-8)13-10(14)7-12/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyHFMNGPIPLRUWID-UHFFFAOYSA-N
MW247.72 g/mol
LogP1.46
Rot. Bonds4

About ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate

ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate (PubChem CID 60933173) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate
PubChem CID60933173
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Nameethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)CCl)CC1
InChIInChI=1S/C11H18ClNO3/c1-2-16-11(15)8-3-5-9(6-4-8)13-10(14)7-12/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyHFMNGPIPLRUWID-UHFFFAOYSA-N
XLogP1.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid
CID 62230215
ethyl 4-(4-hydroxybutanoylamino)cyclohexane-1-carboxylate
CID 79204995
ethyl 4-(methoxycarbonylamino)cyclohexane-1-carboxylate
CID 115270432
ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate
CID 62401052
ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 119738178
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate
CID 107904147
ethyl 4-[(4-aminocyclohexanecarbonyl)amino]cyclohexane-1-carboxylate
CID 60945042
ethyl 4-(2-hydroxyethylamino)cyclohexane-1-carboxylate
CID 66671278
ethyl 4-(2-chloroprop-2-enylamino)cyclohexane-1-carboxylate
CID 115924325
ethyl 4-[2-(methylamino)propanoylamino]cyclohexane-1-carboxylate
CID 62638586
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate (CID 60933173) is ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NC(=O)CCl)CC1.
What is the InChIKey of ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate?
The InChIKey is HFMNGPIPLRUWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO3/c1-2-16-11(15)8-3-5-9(6-4-8)13-10(14)7-12/h8-9H,2-7H2,1H3,(H,13,14).
What are the key properties of ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate?
ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate has a molecular weight of 247.72 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 60933173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).