ethyl 2-ethyl-5-[(2,2,2-trichloroacetyl)amino]cyclopentane-1-carboxylate

C12H18Cl3NO3 — CID 139250012

IUPACethyl 2-ethyl-5-[(2,2,2-trichloroacetyl)amino]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1C(CC)CCC1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO3/c1-3-7-5-6-8(9(7)10(17)19-4-2)16-11(18)12(13,14)15/h7-9H,3-6H2,1-2H3,(H,16,18)
InChIKeyJWDSTPSDXWHDPD-UHFFFAOYSA-N
MW330.64 g/mol
LogP2.84
Rot. Bonds4

About ethyl 2-ethyl-5-[(2,2,2-trichloroacetyl)amino]cyclopentane-1-carboxylate

ethyl 2-ethyl-5-[(2,2,2-trichloroacetyl)amino]cyclopentane-1-carboxylate (PubChem CID 139250012) has the molecular formula C12H18Cl3NO3 and a molecular weight of 330.64 g/mol. Its IUPAC name is ethyl 2-ethyl-5-[(2,2,2-trichloroacetyl)amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-5-[(2,2,2-trichloroacetyl)amino]cyclopentane-1-carboxylate
PubChem CID139250012
Molecular FormulaC12H18Cl3NO3
Molecular Weight330.64 g/mol
Exact Mass329.04
IUPAC Nameethyl 2-ethyl-5-[(2,2,2-trichloroacetyl)amino]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1C(CC)CCC1NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H18Cl3NO3/c1-3-7-5-6-8(9(7)10(17)19-4-2)16-11(18)12(13,14)15/h7-9H,3-6H2,1-2H3,(H,16,18)
InChIKeyJWDSTPSDXWHDPD-UHFFFAOYSA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.64
LogP ≤ 52.84
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

N-(3-ethyl-2-methylcyclopentyl)-2,2,2-trifluoroacetamide
CID 64914468
ethyl 2-[(3-ethyl-2-methylcyclopentyl)carbamoylamino]acetate
CID 64916038
dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate
CID 151130651
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
2,2,2-trichloro-N-[(1R,2S,3R)-2,3-dihydroxycyclopentyl]acetamide
CID 101055873
2-chloro-N-[(1R,2R)-2-ethylcyclopropyl]-2,2-difluoroacetamide
CID 130718570
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
CID 102548857
N-(3-ethyl-2-methylcyclopentyl)-2,2,3,3,3-pentafluoropropanamide
CID 114038212
cis-ethyl (1R,2R)-2-ethylcyclopentane-1-carboxylate
CID 101471525
ethyl (3R)-pyrrolidine-3-carboxylate
CID 53488454

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-5-[(2,2,2-trichloroacetyl)amino]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-ethyl-5-[(2,2,2-trichloroacetyl)amino]cyclopentane-1-carboxylate (CID 139250012) is ethyl 2-ethyl-5-[(2,2,2-trichloroacetyl)amino]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-5-[(2,2,2-trichloroacetyl)amino]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-ethyl-5-[(2,2,2-trichloroacetyl)amino]cyclopentane-1-carboxylate is CCOC(=O)C1C(CC)CCC1NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl 2-ethyl-5-[(2,2,2-trichloroacetyl)amino]cyclopentane-1-carboxylate?
The InChIKey is JWDSTPSDXWHDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl3NO3/c1-3-7-5-6-8(9(7)10(17)19-4-2)16-11(18)12(13,14)15/h7-9H,3-6H2,1-2H3,(H,16,18).
What are the key properties of ethyl 2-ethyl-5-[(2,2,2-trichloroacetyl)amino]cyclopentane-1-carboxylate?
ethyl 2-ethyl-5-[(2,2,2-trichloroacetyl)amino]cyclopentane-1-carboxylate has a molecular weight of 330.64 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-5-[(2,2,2-trichloroacetyl)amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 139250012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).