ethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate

C14H24ClNO3 — CID 136575188

IUPACethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate
SMILESCCOC(=O)CC(NC(=O)CCl)C1CCCCCC1
InChIInChI=1S/C14H24ClNO3/c1-2-19-14(18)9-12(16-13(17)10-15)11-7-5-3-4-6-8-11/h11-12H,2-10H2,1H3,(H,16,17)
InChIKeyZOSRCLLBPUTJCG-UHFFFAOYSA-N
MW289.80 g/mol
LogP2.63
Rot. Bonds6

About ethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate

ethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate (PubChem CID 136575188) has the molecular formula C14H24ClNO3 and a molecular weight of 289.80 g/mol. Its IUPAC name is ethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate.

Molecular Properties

Compound Nameethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate
PubChem CID136575188
Molecular FormulaC14H24ClNO3
Molecular Weight289.80 g/mol
Exact Mass289.14
IUPAC Nameethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate
SMILESCCOC(=O)CC(NC(=O)CCl)C1CCCCCC1
InChIInChI=1S/C14H24ClNO3/c1-2-19-14(18)9-12(16-13(17)10-15)11-7-5-3-4-6-8-11/h11-12H,2-10H2,1H3,(H,16,17)
InChIKeyZOSRCLLBPUTJCG-UHFFFAOYSA-N
XLogP2.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.80
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate 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

2-chloro-N-(1-cyclohexylpropyl)acetamide
CID 62407197
diethyl 2-[(2-chloroacetyl)amino]butanedioate
CID 78069321
ethyl N-(2-amino-1-cyclooctylethyl)carbamate
CID 114207874
ethyl (3S)-3-(benzhydrylamino)-3-cyclohexylpropanoate
CID 102531001
ethyl 3-[[(1R)-1-cycloheptylethyl]amino]butanoate
CID 81391748
ethyl 2-[[(1S)-1-cyclohexylethyl]amino]acetate
CID 81385124
4-amino-N-(3-amino-1-cyclohexyl-3-oxopropyl)-3-methoxybutanamide
CID 120594227
3-cyclohexyl-3-[[2-(methylamino)acetyl]amino]propanamide;hydrochloride
CID 119818633
ethyl 3-(cyclododecylamino)propanoate
CID 63476894
ethyl 5,5-dichloro-3-cyclopentylpent-4-enoate
CID 132579887
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
ethyl 3-(oxan-3-yl)-3-(propylamino)propanoate
CID 65236041

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate?
The IUPAC name of ethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate (CID 136575188) is ethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate.
What is the SMILES notation for ethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate?
The canonical SMILES for ethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate is CCOC(=O)CC(NC(=O)CCl)C1CCCCCC1.
What is the InChIKey of ethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate?
The InChIKey is ZOSRCLLBPUTJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClNO3/c1-2-19-14(18)9-12(16-13(17)10-15)11-7-5-3-4-6-8-11/h11-12H,2-10H2,1H3,(H,16,17).
What are the key properties of ethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate?
ethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate has a molecular weight of 289.80 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloroacetyl)amino]-3-cycloheptylpropanoate is sourced from PubChem (CID 136575188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).