[(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate

C19H27NO3 — CID 162413063

IUPAC[(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate
SMILESC=CC[C@H](C(=O)N(C)c1ccccc1)[C@H](OC(C)=O)C(C)(C)C
InChIInChI=1S/C19H27NO3/c1-7-11-16(17(19(3,4)5)23-14(2)21)18(22)20(6)15-12-9-8-10-13-15/h7-10,12-13,16-17H,1,11H2,2-6H3/t16-,17-/m0/s1
InChIKeyFLLDHFUVIXLASY-IRXDYDNUSA-N
MW317.43 g/mol
LogP3.82
Rot. Bonds6

About [(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate

[(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate (PubChem CID 162413063) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate
PubChem CID162413063
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate
SMILESC=CC[C@H](C(=O)N(C)c1ccccc1)[C@H](OC(C)=O)C(C)(C)C
InChIInChI=1S/C19H27NO3/c1-7-11-16(17(19(3,4)5)23-14(2)21)18(22)20(6)15-12-9-8-10-13-15/h7-10,12-13,16-17H,1,11H2,2-6H3/t16-,17-/m0/s1
InChIKeyFLLDHFUVIXLASY-IRXDYDNUSA-N
XLogP3.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
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 [(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate?
The IUPAC name of [(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate (CID 162413063) is [(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate?
The canonical SMILES for [(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate is C=CC[C@H](C(=O)N(C)c1ccccc1)[C@H](OC(C)=O)C(C)(C)C.
What is the InChIKey of [(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate?
The InChIKey is FLLDHFUVIXLASY-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H27NO3/c1-7-11-16(17(19(3,4)5)23-14(2)21)18(22)20(6)15-12-9-8-10-13-15/h7-10,12-13,16-17H,1,11H2,2-6H3/t16-,17-/m0/s1.
What are the key properties of [(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate?
[(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate has a molecular weight of 317.43 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-2,2-dimethyl-4-[methyl(phenyl)carbamoyl]hept-6-en-3-yl] acetate is sourced from PubChem (CID 162413063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).