(Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one

C12H18ClNO3 — CID 166247646

IUPAC(Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one
SMILESC/C(Cl)=C/C(=O)N1CC(C)(C)O[C@@H]2COC[C@H]21
InChIInChI=1S/C12H18ClNO3/c1-8(13)4-11(15)14-7-12(2,3)17-10-6-16-5-9(10)14/h4,9-10H,5-7H2,1-3H3/b8-4-/t9-,10-/m1/s1
InChIKeyYZPRYJCVBTZTOJ-QPGUZKIZSA-N
MW259.73 g/mol
LogP1.53
Rot. Bonds1

About (Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one

(Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one (PubChem CID 166247646) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is (Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one
PubChem CID166247646
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name(Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one
SMILESC/C(Cl)=C/C(=O)N1CC(C)(C)O[C@@H]2COC[C@H]21
InChIInChI=1S/C12H18ClNO3/c1-8(13)4-11(15)14-7-12(2,3)17-10-6-16-5-9(10)14/h4,9-10H,5-7H2,1-3H3/b8-4-/t9-,10-/m1/s1
InChIKeyYZPRYJCVBTZTOJ-QPGUZKIZSA-N
XLogP1.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one with MolForge

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Related Compounds

(Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one
CID 166263047
1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3,3-difluorobutan-1-one
CID 166240565
cyclopropyl (4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carboxylate
CID 166272620
1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one
CID 166244732
3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one
CID 167810034
1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
CID 138020370
3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-1-(2-methylpropyl)pyridin-2-one
CID 146140061
3-methyl-1-(3-methylmorpholin-4-yl)but-2-en-1-one
CID 130157030
3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide
CID 129349283
2-methylpropane;1-spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,1'-cyclobutane]-1-ylprop-2-en-1-one
CID 153346762
1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one
CID 78976791
tert-butyl 5-cyano-2,2-dimethylmorpholine-4-carboxylate
CID 155291753

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one?
The IUPAC name of (Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one (CID 166247646) is (Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one.
What is the SMILES notation for (Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one?
The canonical SMILES for (Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one is C/C(Cl)=C/C(=O)N1CC(C)(C)O[C@@H]2COC[C@H]21.
What is the InChIKey of (Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one?
The InChIKey is YZPRYJCVBTZTOJ-QPGUZKIZSA-N. The full InChI is InChI=1S/C12H18ClNO3/c1-8(13)4-11(15)14-7-12(2,3)17-10-6-16-5-9(10)14/h4,9-10H,5-7H2,1-3H3/b8-4-/t9-,10-/m1/s1.
What are the key properties of (Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one?
(Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one has a molecular weight of 259.73 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one is sourced from PubChem (CID 166247646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).