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

C19H34N2O2 — CID 104955684

IUPACtert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CNC2CCCCC2(C)C)CC1
InChIInChI=1S/C19H34N2O2/c1-18(2,3)23-17(22)21-12-9-15(10-13-21)14-20-16-8-6-7-11-19(16,4)5/h9,16,20H,6-8,10-14H2,1-5H3
InChIKeyLEBVGFFBJDGYBK-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.11
Rot. Bonds3

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

tert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 104955684) has the molecular formula C19H34N2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is tert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID104955684
Molecular FormulaC19H34N2O2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC Nametert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CNC2CCCCC2(C)C)CC1
InChIInChI=1S/C19H34N2O2/c1-18(2,3)23-17(22)21-12-9-15(10-13-21)14-20-16-8-6-7-11-19(16,4)5/h9,16,20H,6-8,10-14H2,1-5H3
InChIKeyLEBVGFFBJDGYBK-UHFFFAOYSA-N
XLogP4.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
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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Related Compounds

tert-butyl 4-[(thiolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955706
tert-butyl 4-[(oxolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954092
tert-butyl 4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955636
tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256820
tert-butyl 4-[(2,2-dimethoxyethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256860
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 4-[(3-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955665
tert-butyl 4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955675
tert-butyl 4-[(pyridin-4-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954196
tert-butyl 4-[(furan-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954162
tert-butyl 4-[(1H-pyrrol-2-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 103578832
tert-butyl 4-(benzylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 68939802

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 104955684) is tert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CNC2CCCCC2(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LEBVGFFBJDGYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O2/c1-18(2,3)23-17(22)21-12-9-15(10-13-21)14-20-16-8-6-7-11-19(16,4)5/h9,16,20H,6-8,10-14H2,1-5H3.
What are the key properties of tert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 322.49 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2,2-dimethylcyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 104955684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).