tert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C16H30N2O2 — CID 103578831

IUPACtert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)CCNCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O2/c1-13(2)6-9-17-12-14-7-10-18(11-8-14)15(19)20-16(3,4)5/h7,13,17H,6,8-12H2,1-5H3
InChIKeyVLEYGGQHYBBKMV-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.19
Rot. Bonds5

About tert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 103578831) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is tert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID103578831
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nametert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)CCNCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O2/c1-13(2)6-9-17-12-14-7-10-18(11-8-14)15(19)20-16(3,4)5/h7,13,17H,6,8-12H2,1-5H3
InChIKeyVLEYGGQHYBBKMV-UHFFFAOYSA-N
XLogP3.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 103578831) is tert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)CCNCC1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is VLEYGGQHYBBKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-13(2)6-9-17-12-14-7-10-18(11-8-14)15(19)20-16(3,4)5/h7,13,17H,6,8-12H2,1-5H3.
What are the key properties of tert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 282.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-methylbutylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 103578831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).