tert-butyl 4-methyl-4H-pyridine-1-carboxylate

C11H17NO2 — CID 10798121

IUPACtert-butyl 4-methyl-4H-pyridine-1-carboxylate
SMILESCC1C=CN(C(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C11H17NO2/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4/h5-9H,1-4H3
InChIKeyLNSPXGNPLQWTSB-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.90
Rot. Bonds

About tert-butyl 4-methyl-4H-pyridine-1-carboxylate

tert-butyl 4-methyl-4H-pyridine-1-carboxylate (PubChem CID 10798121) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is tert-butyl 4-methyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4H-pyridine-1-carboxylate
PubChem CID10798121
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nametert-butyl 4-methyl-4H-pyridine-1-carboxylate
SMILESCC1C=CN(C(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C11H17NO2/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4/h5-9H,1-4H3
InChIKeyLNSPXGNPLQWTSB-UHFFFAOYSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 1,2,3,4-tetrahydropyridine-1-carboxylate
CID 10465102
tert-Butyl 2,3-dihydro-1H-pyrrole-1-carboxylate
CID 10844857
1(4H)-pyridinecarboxylic acid, ethyl ester
CID 643367
tert-butyl N-(but-3-en-1-yl)-N-methylcarbamate
CID 18624577
1-t-Butoxycarbonyl-1,4-dihydro-pyridine
CID 10511789
methyl 4-methyl-4H-pyridine-1-carboxylate
CID 12220932
N-Boc-3-methyldihydropyrrole
CID 67150753
tert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 146323827
(1-fluoro-2-methylpropan-2-yl) N-ethenyl-N-[(Z)-pent-1-enyl]carbamate
CID 168185665
1-Boc-2-lithio-1,4-dihydropyridine
CID 10511788
tert-butyl N-(3-methylbut-1-enyl)carbamate
CID 74421847
Tert-butyl 3-prop-2-enyl-2,3-dihydropyrrole-1-carboxylate
CID 134934553

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4H-pyridine-1-carboxylate (CID 10798121) is tert-butyl 4-methyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4H-pyridine-1-carboxylate is CC1C=CN(C(=O)OC(C)(C)C)C=C1.
What is the InChIKey of tert-butyl 4-methyl-4H-pyridine-1-carboxylate?
The InChIKey is LNSPXGNPLQWTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4/h5-9H,1-4H3.
What are the key properties of tert-butyl 4-methyl-4H-pyridine-1-carboxylate?
tert-butyl 4-methyl-4H-pyridine-1-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 10798121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).