azane;tert-butyl 3,4-dihydropyridine-5-carboxylate

C10H18N2O2 — CID 175986378

IUPACazane;tert-butyl 3,4-dihydropyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1=CN=CCC1.N
InChIInChI=1S/C10H15NO2.H3N/c1-10(2,3)13-9(12)8-5-4-6-11-7-8;/h6-7H,4-5H2,1-3H3;1H3
InChIKeyAFHMUEKSZSQABU-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.24
Rot. Bonds1

About azane;tert-butyl 3,4-dihydropyridine-5-carboxylate

azane;tert-butyl 3,4-dihydropyridine-5-carboxylate (PubChem CID 175986378) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is azane;tert-butyl 3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameazane;tert-butyl 3,4-dihydropyridine-5-carboxylate
PubChem CID175986378
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nameazane;tert-butyl 3,4-dihydropyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1=CN=CCC1.N
InChIInChI=1S/C10H15NO2.H3N/c1-10(2,3)13-9(12)8-5-4-6-11-7-8;/h6-7H,4-5H2,1-3H3;1H3
InChIKeyAFHMUEKSZSQABU-UHFFFAOYSA-N
XLogP2.24
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze azane;tert-butyl 3,4-dihydropyridine-5-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

t-Butyl pyrazolo[4,3-b]-pyridine-6-carboxylate
CID 162368596
Tert-butyl 3,4-dihydropyridine-5-carboxylate
CID 141106106
tert-butyl 4H-pyrrolo[3,4-b]pyridine-3-carboxylate
CID 141172846
Methyl 3,4-dihydropyridine-5-carboxylate
CID 141382984
Butyl 3,4-dihydropyridine-5-carboxylate
CID 158993568
Ethyl 3,4-dihydropyridine-5-carboxylate
CID 159338711
Methyl 1-methyl-3,4-dihydropyridin-1-ium-5-carboxylate
CID 101924978
Ethyl 1-methyl-3,4-dihydropyridin-1-ium-5-carboxylate
CID 101924979
Prop-2-enyl 3,4-dihydropyridine-5-carboxylate
CID 122539128

Frequently Asked Questions

What is the IUPAC name of azane;tert-butyl 3,4-dihydropyridine-5-carboxylate?
The IUPAC name of azane;tert-butyl 3,4-dihydropyridine-5-carboxylate (CID 175986378) is azane;tert-butyl 3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for azane;tert-butyl 3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for azane;tert-butyl 3,4-dihydropyridine-5-carboxylate is CC(C)(C)OC(=O)C1=CN=CCC1.N.
What is the InChIKey of azane;tert-butyl 3,4-dihydropyridine-5-carboxylate?
The InChIKey is AFHMUEKSZSQABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2.H3N/c1-10(2,3)13-9(12)8-5-4-6-11-7-8;/h6-7H,4-5H2,1-3H3;1H3.
What are the key properties of azane;tert-butyl 3,4-dihydropyridine-5-carboxylate?
azane;tert-butyl 3,4-dihydropyridine-5-carboxylate has a molecular weight of 198.27 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;tert-butyl 3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 175986378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).