prop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C17H17Br2NO3 — CID 28694702

IUPACprop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESC=CCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cc(Br)cc(Br)c1
InChIInChI=1S/C17H17Br2NO3/c1-2-7-23-17(22)15-6-4-3-5-14(15)16(21)20-13-9-11(18)8-12(19)10-13/h2-4,8-10,14-15H,1,5-7H2,(H,20,21)/t14-,15-/m1/s1
InChIKeyLCTPATMWFWBYGR-HUUCEWRRSA-N
MW443.14 g/mol
LogP4.46
Rot. Bonds5

About prop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

prop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 28694702) has the molecular formula C17H17Br2NO3 and a molecular weight of 443.14 g/mol. Its IUPAC name is prop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID28694702
Molecular FormulaC17H17Br2NO3
Molecular Weight443.14 g/mol
Exact Mass440.96
IUPAC Nameprop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESC=CCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cc(Br)cc(Br)c1
InChIInChI=1S/C17H17Br2NO3/c1-2-7-23-17(22)15-6-4-3-5-14(15)16(21)20-13-9-11(18)8-12(19)10-13/h2-4,8-10,14-15H,1,5-7H2,(H,20,21)/t14-,15-/m1/s1
InChIKeyLCTPATMWFWBYGR-HUUCEWRRSA-N
XLogP4.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.14
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of prop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 28694702) is prop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for prop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for prop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is C=CCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cc(Br)cc(Br)c1.
What is the InChIKey of prop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is LCTPATMWFWBYGR-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H17Br2NO3/c1-2-7-23-17(22)15-6-4-3-5-14(15)16(21)20-13-9-11(18)8-12(19)10-13/h2-4,8-10,14-15H,1,5-7H2,(H,20,21)/t14-,15-/m1/s1.
What are the key properties of prop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
prop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 443.14 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1R,6R)-6-[(3,5-dibromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 28694702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).