tert-butyl 2H-pyridine-1-carboxylate

C10H15NO2 — CID 15730582

IUPACtert-butyl 2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC=CC1
InChIInChI=1S/C10H15NO2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11/h4-7H,8H2,1-3H3
InChIKeyXTDXZSGSIMLARD-UHFFFAOYSA-N
MW181.24 g/mol
LogP2.31
Rot. Bonds

About tert-butyl 2H-pyridine-1-carboxylate

tert-butyl 2H-pyridine-1-carboxylate (PubChem CID 15730582) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is tert-butyl 2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2H-pyridine-1-carboxylate
PubChem CID15730582
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Nametert-butyl 2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC=CC1
InChIInChI=1S/C10H15NO2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11/h4-7H,8H2,1-3H3
InChIKeyXTDXZSGSIMLARD-UHFFFAOYSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-1-(2H-pyridin-1-yl)propan-1-one;hydrobromide
CID 175461218
tert-butyl 3-methylidene-2H-azepine-1-carboxylate
CID 174174462
ditert-butyl 2H-pyridine-1,4-dicarboxylate
CID 150752539
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate
CID 141100817
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
tert-butyl 2H-pyridine-1-carboxylate;1-[3-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]phenyl]ethanone
CID 175721858
tert-butyl 3,3-dicyano-2H-pyrrole-1-carboxylate
CID 133188407
tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate
CID 155896869
2-methylpropanoic acid;2H-pyridine-1-carboxylic acid
CID 174656079
tert-butyl 5H-pyrazolo[3,4-d]azepine-6-carboxylate
CID 67391440
ditert-butyl (2S)-2-methyl-2,3-dihydropyrazine-1,4-dicarboxylate
CID 166441093

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2H-pyridine-1-carboxylate (CID 15730582) is tert-butyl 2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC=CC1.
What is the InChIKey of tert-butyl 2H-pyridine-1-carboxylate?
The InChIKey is XTDXZSGSIMLARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-10(2,3)13-9(12)11-7-5-4-6-8-11/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 2H-pyridine-1-carboxylate?
tert-butyl 2H-pyridine-1-carboxylate has a molecular weight of 181.24 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2H-pyridine-1-carboxylate is sourced from PubChem (CID 15730582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).