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

C16H30N2O3 — CID 104952437

IUPACtert-butyl 4-[(4-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCCC(C)NCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O3/c1-13(8-11-20-5)17-12-14-6-9-18(10-7-14)15(19)21-16(2,3)4/h6,13,17H,7-12H2,1-5H3
InChIKeyCMQUQSBYQYGNEJ-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.57
Rot. Bonds6

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

tert-butyl 4-[(4-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 104952437) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl 4-[(4-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID104952437
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl 4-[(4-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCCC(C)NCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O3/c1-13(8-11-20-5)17-12-14-6-9-18(10-7-14)15(19)21-16(2,3)4/h6,13,17H,7-12H2,1-5H3
InChIKeyCMQUQSBYQYGNEJ-UHFFFAOYSA-N
XLogP2.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(4-methoxybutan-2-ylamino)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-[(4-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 104952437) is tert-butyl 4-[(4-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COCCC(C)NCC1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(4-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CMQUQSBYQYGNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-13(8-11-20-5)17-12-14-6-9-18(10-7-14)15(19)21-16(2,3)4/h6,13,17H,7-12H2,1-5H3.
What are the key properties of tert-butyl 4-[(4-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(4-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 104952437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).