[(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate

C19H20Cl3NO3 — CID 1381151

IUPAC[(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1CC=CC[C@@H]1C(=O)NCc1ccccc1)C(Cl)=C(Cl)Cl
InChIInChI=1S/C19H20Cl3NO3/c1-12(16(20)17(21)22)26-19(25)15-10-6-5-9-14(15)18(24)23-11-13-7-3-2-4-8-13/h2-8,12,14-15H,9-11H2,1H3,(H,23,24)/t12-,14+,15+/m1/s1
InChIKeyJVSIPXAAPBRSQS-SNPRPXQTSA-N
MW416.73 g/mol
LogP4.70
Rot. Bonds6

About [(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate

[(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate (PubChem CID 1381151) has the molecular formula C19H20Cl3NO3 and a molecular weight of 416.73 g/mol. Its IUPAC name is [(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate
PubChem CID1381151
Molecular FormulaC19H20Cl3NO3
Molecular Weight416.73 g/mol
Exact Mass415.05
IUPAC Name[(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1CC=CC[C@@H]1C(=O)NCc1ccccc1)C(Cl)=C(Cl)Cl
InChIInChI=1S/C19H20Cl3NO3/c1-12(16(20)17(21)22)26-19(25)15-10-6-5-9-14(15)18(24)23-11-13-7-3-2-4-8-13/h2-8,12,14-15H,9-11H2,1H3,(H,23,24)/t12-,14+,15+/m1/s1
InChIKeyJVSIPXAAPBRSQS-SNPRPXQTSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.73
LogP ≤ 54.70
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

(1S,6S)-6-[(2R)-3,4,4-trichlorobut-3-en-2-yl]oxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 1381148
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
1-N,2-N,2-N-tribenzylcyclohex-4-ene-1,2-dicarboxamide
CID 19133731
methyl 4-[[6-(benzylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873801
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
2-N-benzyl-1-N-[2,6-di(propan-2-yl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109135109
(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7728149
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
N-benzyl-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 51291733
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861669

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate (CID 1381151) is [(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate is C[C@@H](OC(=O)[C@H]1CC=CC[C@@H]1C(=O)NCc1ccccc1)C(Cl)=C(Cl)Cl.
What is the InChIKey of [(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is JVSIPXAAPBRSQS-SNPRPXQTSA-N. The full InChI is InChI=1S/C19H20Cl3NO3/c1-12(16(20)17(21)22)26-19(25)15-10-6-5-9-14(15)18(24)23-11-13-7-3-2-4-8-13/h2-8,12,14-15H,9-11H2,1H3,(H,23,24)/t12-,14+,15+/m1/s1.
What are the key properties of [(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate?
[(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 416.73 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,4,4-trichlorobut-3-en-2-yl] (1S,6S)-6-(benzylcarbamoyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 1381151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).