tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate

C17H21NO2 — CID 139957958

IUPACtert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate
SMILESCc1cccc(C2C=CN(C(=O)OC(C)(C)C)C=C2)c1
InChIInChI=1S/C17H21NO2/c1-13-6-5-7-15(12-13)14-8-10-18(11-9-14)16(19)20-17(2,3)4/h5-12,14H,1-4H3
InChIKeyYQKJKFDHHKHIOX-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.36
Rot. Bonds1

About tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate

tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate (PubChem CID 139957958) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate
PubChem CID139957958
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Nametert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate
SMILESCc1cccc(C2C=CN(C(=O)OC(C)(C)C)C=C2)c1
InChIInChI=1S/C17H21NO2/c1-13-6-5-7-15(12-13)14-8-10-18(11-9-14)16(19)20-17(2,3)4/h5-12,14H,1-4H3
InChIKeyYQKJKFDHHKHIOX-UHFFFAOYSA-N
XLogP4.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4H-pyridine-1-carboxylate
CID 166523999
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl 4-amino-2-(3-methylphenyl)piperidine-1-carboxylate
CID 84814848
tert-butyl (3R,4R)-3-methoxy-4-(3-methylphenyl)piperidine-1-carboxylate
CID 70239687
tert-butyl 1-methyl-2-(3-methylphenyl)cyclopropane-1-carboxylate
CID 175646816
2-(3-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446704
tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate
CID 159218529
tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238541
tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68708820
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 87040071

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate (CID 139957958) is tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate is Cc1cccc(C2C=CN(C(=O)OC(C)(C)C)C=C2)c1.
What is the InChIKey of tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate?
The InChIKey is YQKJKFDHHKHIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-13-6-5-7-15(12-13)14-8-10-18(11-9-14)16(19)20-17(2,3)4/h5-12,14H,1-4H3.
What are the key properties of tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate?
tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methylphenyl)-4H-pyridine-1-carboxylate is sourced from PubChem (CID 139957958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).