N-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide

C16H23F2NO2 — CID 170555188

IUPACN-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide
SMILESC=C(CC(F)(F)C(=O)NC(C)(C)C)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C16H23F2NO2/c1-10-6-7-12(8-13(10)20)11(2)9-16(17,18)14(21)19-15(3,4)5/h6,12H,2,7-9H2,1,3-5H3,(H,19,21)/t12-/m0/s1
InChIKeyCEPSZSBLSZGYRA-LBPRGKRZSA-N
MW299.36 g/mol
LogP3.41
Rot. Bonds4

About N-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide

N-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide (PubChem CID 170555188) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is N-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide.

Molecular Properties

Compound NameN-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide
PubChem CID170555188
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC NameN-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide
SMILESC=C(CC(F)(F)C(=O)NC(C)(C)C)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C16H23F2NO2/c1-10-6-7-12(8-13(10)20)11(2)9-16(17,18)14(21)19-15(3,4)5/h6,12H,2,7-9H2,1,3-5H3,(H,19,21)/t12-/m0/s1
InChIKeyCEPSZSBLSZGYRA-LBPRGKRZSA-N
XLogP3.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide?
The IUPAC name of N-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide (CID 170555188) is N-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide.
What is the SMILES notation for N-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide?
The canonical SMILES for N-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide is C=C(CC(F)(F)C(=O)NC(C)(C)C)[C@H]1CC=C(C)C(=O)C1.
What is the InChIKey of N-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide?
The InChIKey is CEPSZSBLSZGYRA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-10-6-7-12(8-13(10)20)11(2)9-16(17,18)14(21)19-15(3,4)5/h6,12H,2,7-9H2,1,3-5H3,(H,19,21)/t12-/m0/s1.
What are the key properties of N-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide?
N-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide has a molecular weight of 299.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,2-difluoro-4-[(1S)-4-methyl-5-oxocyclohex-3-en-1-yl]pent-4-enamide is sourced from PubChem (CID 170555188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).