tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate

C12H21NO2 — CID 154953281

IUPACtert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCCN(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C12H21NO2/c1-9-7-6-8-13(10(9)2)11(14)15-12(3,4)5/h7,10H,6,8H2,1-5H3/t10-/m0/s1
InChIKeyKMVKLBXDFZLOJD-JTQLQIEISA-N
MW211.30 g/mol
LogP2.96
Rot. Bonds

About tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 154953281) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID154953281
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCCN(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C12H21NO2/c1-9-7-6-8-13(10(9)2)11(14)15-12(3,4)5/h7,10H,6,8H2,1-5H3/t10-/m0/s1
InChIKeyKMVKLBXDFZLOJD-JTQLQIEISA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162761492
tert-butyl (2R)-2-methyl-3-sulfanylidenepiperazine-1-carboxylate
CID 118950480
tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]propanoic acid
CID 117206033
tert-butyl 5-amino-3,6-dihydro-2H-pyridine-1-carboxylate
CID 146855386
1-O-tert-butyl 5-O-ethyl 4-hydroxy-6-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 59255988
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylate
CID 141408169
tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123597908
tert-butyl 6-methoxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 14868063
tert-butyl (1S)-6-cyano-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 28819308

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 154953281) is tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1=CCCN(C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KMVKLBXDFZLOJD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO2/c1-9-7-6-8-13(10(9)2)11(14)15-12(3,4)5/h7,10H,6,8H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 154953281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).