tert-butyl 4-[[(5-amino-1-methoxypentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C17H33N3O3 — CID 107256857

IUPACtert-butyl 4-[[(5-amino-1-methoxypentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCC(CCCN)NCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H33N3O3/c1-17(2,3)23-16(21)20-10-7-14(8-11-20)12-19-15(13-22-4)6-5-9-18/h7,15,19H,5-6,8-13,18H2,1-4H3
InChIKeySNMSWZRHTHAOIB-UHFFFAOYSA-N
MW327.47 g/mol
LogP1.90
Rot. Bonds8

About tert-butyl 4-[[(5-amino-1-methoxypentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[[(5-amino-1-methoxypentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 107256857) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl 4-[[(5-amino-1-methoxypentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(5-amino-1-methoxypentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID107256857
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Nametert-butyl 4-[[(5-amino-1-methoxypentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOCC(CCCN)NCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H33N3O3/c1-17(2,3)23-16(21)20-10-7-14(8-11-20)12-19-15(13-22-4)6-5-9-18/h7,15,19H,5-6,8-13,18H2,1-4H3
InChIKeySNMSWZRHTHAOIB-UHFFFAOYSA-N
XLogP1.90
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(5-amino-1-methoxypentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(5-amino-1-methoxypentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 107256857) is tert-butyl 4-[[(5-amino-1-methoxypentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(5-amino-1-methoxypentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(5-amino-1-methoxypentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COCC(CCCN)NCC1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(5-amino-1-methoxypentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SNMSWZRHTHAOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-17(2,3)23-16(21)20-10-7-14(8-11-20)12-19-15(13-22-4)6-5-9-18/h7,15,19H,5-6,8-13,18H2,1-4H3.
What are the key properties of tert-butyl 4-[[(5-amino-1-methoxypentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[(5-amino-1-methoxypentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(5-amino-1-methoxypentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 107256857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).