tert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate

C16H27NO3 — CID 134858489

IUPACtert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1OCCC[C@H]1C=C1CCCCC1
InChIInChI=1S/C16H27NO3/c1-16(2,3)20-15(18)17-14(10-7-11-19-17)12-13-8-5-4-6-9-13/h12,14H,4-11H2,1-3H3/t14-/m0/s1
InChIKeyISVZUFDHDBHILQ-AWEZNQCLSA-N
MW281.40 g/mol
LogP4.21
Rot. Bonds1

About tert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate

tert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate (PubChem CID 134858489) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate
PubChem CID134858489
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1OCCC[C@H]1C=C1CCCCC1
InChIInChI=1S/C16H27NO3/c1-16(2,3)20-15(18)17-14(10-7-11-19-17)12-13-8-5-4-6-9-13/h12,14H,4-11H2,1-3H3/t14-/m0/s1
InChIKeyISVZUFDHDBHILQ-AWEZNQCLSA-N
XLogP4.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(cyclohexylidenemethyl)-1,2-oxazolidine-2-carboxylate
CID 134942902
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid
CID 67558381
tert-butyl 3-oxo-1,2-oxazolidine-2-carboxylate
CID 71578432
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (4Z)-4-(2-oxoethylidene)azepane-1-carboxylate
CID 87589381
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
ditert-butyl (3S)-3-formyldiazinane-1,2-dicarboxylate
CID 168880403
tert-butyl 2-oxa-3-azabicyclo[2.2.1]heptane-3-carboxylate
CID 135742592
tert-butyl 2-[bromo(cycloheptylidene)methyl]pyrrolidine-1-carboxylate
CID 102583730
tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162399038
tert-butyl (1R,5S)-6-oxa-7-azabicyclo[3.2.2]non-8-ene-7-carboxylate
CID 10846823
(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 118937301

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate (CID 134858489) is tert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate is CC(C)(C)OC(=O)N1OCCC[C@H]1C=C1CCCCC1.
What is the InChIKey of tert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate?
The InChIKey is ISVZUFDHDBHILQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27NO3/c1-16(2,3)20-15(18)17-14(10-7-11-19-17)12-13-8-5-4-6-9-13/h12,14H,4-11H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate?
tert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate is sourced from PubChem (CID 134858489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).