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

C18H34N2O2 — CID 104955698

IUPACtert-butyl 4-[(heptan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCC(CCC)NCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H34N2O2/c1-6-8-16(9-7-2)19-14-15-10-12-20(13-11-15)17(21)22-18(3,4)5/h10,16,19H,6-9,11-14H2,1-5H3
InChIKeyUJMOMEZIUMXWCW-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.11
Rot. Bonds7

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

tert-butyl 4-[(heptan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 104955698) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is tert-butyl 4-[(heptan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(heptan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID104955698
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Nametert-butyl 4-[(heptan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCC(CCC)NCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H34N2O2/c1-6-8-16(9-7-2)19-14-15-10-12-20(13-11-15)17(21)22-18(3,4)5/h10,16,19H,6-9,11-14H2,1-5H3
InChIKeyUJMOMEZIUMXWCW-UHFFFAOYSA-N
XLogP4.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(heptan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(heptan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 104955698) is tert-butyl 4-[(heptan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(heptan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(heptan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCCC(CCC)NCC1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(heptan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UJMOMEZIUMXWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O2/c1-6-8-16(9-7-2)19-14-15-10-12-20(13-11-15)17(21)22-18(3,4)5/h10,16,19H,6-9,11-14H2,1-5H3.
What are the key properties of tert-butyl 4-[(heptan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(heptan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 310.48 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(heptan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 104955698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).