2,3,3-trichloroprop-2-enyl (1S,6S)-6-(cycloheptylcarbamoyl)cyclohex-3-ene-1-carboxylate

C18H24Cl3NO3 — CID 40538947

IUPAC2,3,3-trichloroprop-2-enyl (1S,6S)-6-(cycloheptylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESO=C(NC1CCCCCC1)[C@H]1CC=CC[C@@H]1C(=O)OCC(Cl)=C(Cl)Cl
InChIInChI=1S/C18H24Cl3NO3/c19-15(16(20)21)11-25-18(24)14-10-6-5-9-13(14)17(23)22-12-7-3-1-2-4-8-12/h5-6,12-14H,1-4,7-11H2,(H,22,23)/t13-,14-/m0/s1
InChIKeyRFDMXJHAVMKBKT-KBPBESRZSA-N
MW408.75 g/mol
LogP4.84
Rot. Bonds5

About 2,3,3-trichloroprop-2-enyl (1S,6S)-6-(cycloheptylcarbamoyl)cyclohex-3-ene-1-carboxylate

2,3,3-trichloroprop-2-enyl (1S,6S)-6-(cycloheptylcarbamoyl)cyclohex-3-ene-1-carboxylate (PubChem CID 40538947) has the molecular formula C18H24Cl3NO3 and a molecular weight of 408.75 g/mol. Its IUPAC name is 2,3,3-trichloroprop-2-enyl (1S,6S)-6-(cycloheptylcarbamoyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2,3,3-trichloroprop-2-enyl (1S,6S)-6-(cycloheptylcarbamoyl)cyclohex-3-ene-1-carboxylate
PubChem CID40538947
Molecular FormulaC18H24Cl3NO3
Molecular Weight408.75 g/mol
Exact Mass407.08
IUPAC Name2,3,3-trichloroprop-2-enyl (1S,6S)-6-(cycloheptylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESO=C(NC1CCCCCC1)[C@H]1CC=CC[C@@H]1C(=O)OCC(Cl)=C(Cl)Cl
InChIInChI=1S/C18H24Cl3NO3/c19-15(16(20)21)11-25-18(24)14-10-6-5-9-13(14)17(23)22-12-7-3-1-2-4-8-12/h5-6,12-14H,1-4,7-11H2,(H,22,23)/t13-,14-/m0/s1
InChIKeyRFDMXJHAVMKBKT-KBPBESRZSA-N
XLogP4.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.75
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 747382
(1S,6S)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 747385
(1S,6R)-6-(2,3,3-trichloroprop-2-enoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 747380
ethyl 2-(cyclohexylcarbamoyl)cyclopropane-1-carboxylate
CID 102105181
1-N-cyclohexyl-2-N,2-N-dimethylcyclohex-4-ene-1,2-dicarboxamide
CID 23474990
2,3,3-trichloroprop-2-enyl 5-(cyclohexylamino)-5-oxopentanoate
CID 2201708
1-N,2-N-dicyclohexylcyclopropane-1,2-dicarboxamide
CID 109132364
2-N-cycloheptyl-1-N-cyclopentylcyclopropane-1,2-dicarboxamide
CID 109132055
2-(cyclooctylcarbamoyl)cyclopropane-1-carboxylic acid
CID 4638930
(1S,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40569411
2-amino-N-cyclooctylcyclohexane-1-carboxamide
CID 62775417
(1R,2S)-1-N-[(1R)-cyclohex-3-en-1-yl]-2-N-[(1S)-cyclohex-3-en-1-yl]cyclohex-4-ene-1,2-dicarboxamide
CID 97326490

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trichloroprop-2-enyl (1S,6S)-6-(cycloheptylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of 2,3,3-trichloroprop-2-enyl (1S,6S)-6-(cycloheptylcarbamoyl)cyclohex-3-ene-1-carboxylate (CID 40538947) is 2,3,3-trichloroprop-2-enyl (1S,6S)-6-(cycloheptylcarbamoyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2,3,3-trichloroprop-2-enyl (1S,6S)-6-(cycloheptylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2,3,3-trichloroprop-2-enyl (1S,6S)-6-(cycloheptylcarbamoyl)cyclohex-3-ene-1-carboxylate is O=C(NC1CCCCCC1)[C@H]1CC=CC[C@@H]1C(=O)OCC(Cl)=C(Cl)Cl.
What is the InChIKey of 2,3,3-trichloroprop-2-enyl (1S,6S)-6-(cycloheptylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is RFDMXJHAVMKBKT-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24Cl3NO3/c19-15(16(20)21)11-25-18(24)14-10-6-5-9-13(14)17(23)22-12-7-3-1-2-4-8-12/h5-6,12-14H,1-4,7-11H2,(H,22,23)/t13-,14-/m0/s1.
What are the key properties of 2,3,3-trichloroprop-2-enyl (1S,6S)-6-(cycloheptylcarbamoyl)cyclohex-3-ene-1-carboxylate?
2,3,3-trichloroprop-2-enyl (1S,6S)-6-(cycloheptylcarbamoyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 408.75 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trichloroprop-2-enyl (1S,6S)-6-(cycloheptylcarbamoyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 40538947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).