tert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C12H21NO3 — CID 114393268

IUPACtert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(14)13-7-5-10(6-8-13)9-15-4/h5H,6-9H2,1-4H3
InChIKeyGAEIXEMQJSOAHW-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.20
Rot. Bonds2

About tert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 114393268) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID114393268
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(14)13-7-5-10(6-8-13)9-15-4/h5H,6-9H2,1-4H3
InChIKeyGAEIXEMQJSOAHW-UHFFFAOYSA-N
XLogP2.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.20
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 4-methyl-5,6-dihydropyridine-1(2H)-carboxylate
CID 22961112
1-Tert-butyl 4-methyl 1,2,3,6-tetrahydropyridine-1,4-dicarboxylate
CID 11806782
1,1-Dimethylethyl 3,6-dihydro-4-(hydroxymethyl)-1(2H)-pyridinecarboxylate
CID 22594484
tert-butyl N-((3,6-dihydro-2H-pyran-4-yl)methyl)carbamate
CID 131126565
Tert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate
CID 154719878
2,2,2-trifluoroethyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 114413630
1-tert-Butyl 4-ethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 11845064
tert-butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 21710518
tert-butyl (2R)-4-ethyl-2-formyloxy-2,5-dihydropyrrole-1-carboxylate
CID 58432490
butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70180187
butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70323012
4-O-butyl 1-O-tert-butyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 70609469

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 114393268) is tert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is COCC1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GAEIXEMQJSOAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)16-11(14)13-7-5-10(6-8-13)9-15-4/h5H,6-9H2,1-4H3.
What are the key properties of tert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 114393268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).