N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide

C19H21NO2 — CID 928887

IUPACN-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide
SMILESCC(=O)C1=C(NC(=O)C=Cc2ccccc2)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C19H21NO2/c1-12(21)17-15(11-14-18(17)19(14,2)3)20-16(22)10-9-13-7-5-4-6-8-13/h4-10,14,18H,11H2,1-3H3,(H,20,22)/t14-,18-/m1/s1
InChIKeyDHVFSNAUKKTGJC-RDTXWAMCSA-N
MW295.38 g/mol
LogP3.34
Rot. Bonds4

About N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide

N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide (PubChem CID 928887) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide
PubChem CID928887
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC NameN-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide
SMILESCC(=O)C1=C(NC(=O)C=Cc2ccccc2)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C19H21NO2/c1-12(21)17-15(11-14-18(17)19(14,2)3)20-16(22)10-9-13-7-5-4-6-8-13/h4-10,14,18H,11H2,1-3H3,(H,20,22)/t14-,18-/m1/s1
InChIKeyDHVFSNAUKKTGJC-RDTXWAMCSA-N
XLogP3.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide (CID 928887) is N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide is CC(=O)C1=C(NC(=O)C=Cc2ccccc2)C[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide?
The InChIKey is DHVFSNAUKKTGJC-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H21NO2/c1-12(21)17-15(11-14-18(17)19(14,2)3)20-16(22)10-9-13-7-5-4-6-8-13/h4-10,14,18H,11H2,1-3H3,(H,20,22)/t14-,18-/m1/s1.
What are the key properties of N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide?
N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide has a molecular weight of 295.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 928887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).