ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate

C12H20BrNO3 — CID 107904147

IUPACethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)C(C)Br)CC1
InChIInChI=1S/C12H20BrNO3/c1-3-17-12(16)9-4-6-10(7-5-9)14-11(15)8(2)13/h8-10H,3-7H2,1-2H3,(H,14,15)
InChIKeyKODSDXDPIVRGDT-UHFFFAOYSA-N
MW306.20 g/mol
LogP2.01
Rot. Bonds4

About ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate

ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate (PubChem CID 107904147) has the molecular formula C12H20BrNO3 and a molecular weight of 306.20 g/mol. Its IUPAC name is ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate
PubChem CID107904147
Molecular FormulaC12H20BrNO3
Molecular Weight306.20 g/mol
Exact Mass305.06
IUPAC Nameethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)C(C)Br)CC1
InChIInChI=1S/C12H20BrNO3/c1-3-17-12(16)9-4-6-10(7-5-9)14-11(15)8(2)13/h8-10H,3-7H2,1-2H3,(H,14,15)
InChIKeyKODSDXDPIVRGDT-UHFFFAOYSA-N
XLogP2.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(2-bromopropanoylamino)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

ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate
CID 62401052
ethyl 4-[2-(methylamino)propanoylamino]cyclohexane-1-carboxylate
CID 62638586
ethyl 4-[(2-amino-3-methylbutanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 119297446
ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate
CID 65229579
ethyl 4-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 119738207
ethyl 4-(methoxycarbonylamino)cyclohexane-1-carboxylate
CID 115270432
ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 119738203
ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate
CID 103693309
3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid
CID 62230215
ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate
CID 60933173
ethyl 4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxylate
CID 62401631
ethyl 4-[(4-aminocyclohexanecarbonyl)amino]cyclohexane-1-carboxylate
CID 60945042

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate (CID 107904147) is ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NC(=O)C(C)Br)CC1.
What is the InChIKey of ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate?
The InChIKey is KODSDXDPIVRGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3/c1-3-17-12(16)9-4-6-10(7-5-9)14-11(15)8(2)13/h8-10H,3-7H2,1-2H3,(H,14,15).
What are the key properties of ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate?
ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate has a molecular weight of 306.20 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 107904147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).