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

C18H32N2O3 — CID 104954172

IUPACtert-butyl 4-[[(2,6-dimethyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)CC(C)O1
InChIInChI=1S/C18H32N2O3/c1-13-10-16(11-14(2)22-13)19-12-15-6-8-20(9-7-15)17(21)23-18(3,4)5/h6,13-14,16,19H,7-12H2,1-5H3
InChIKeyIQQZKFMVPVRRCW-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.10
Rot. Bonds3

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

tert-butyl 4-[[(2,6-dimethyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 104954172) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is tert-butyl 4-[[(2,6-dimethyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2,6-dimethyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID104954172
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Nametert-butyl 4-[[(2,6-dimethyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)CC(C)O1
InChIInChI=1S/C18H32N2O3/c1-13-10-16(11-14(2)22-13)19-12-15-6-8-20(9-7-15)17(21)23-18(3,4)5/h6,13-14,16,19H,7-12H2,1-5H3
InChIKeyIQQZKFMVPVRRCW-UHFFFAOYSA-N
XLogP3.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[5-(aminomethyl)cyclohepta-1,4,6-trien-1-yl]methylamino]propyl]-N-(oxan-4-yl)carbamate
CID 143378590
tert-butyl 4-[(4-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104952437
tert-butyl 4-[[(2-methyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954145
tert-butyl 4-[(oxan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954193
tert-butyl 4-[(oxepan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955641
tert-butyl 4-[(oxan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955647
tert-butyl 4-[[(4-methoxycyclohexyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955652
tert-butyl 4-[[(4-methoxy-4-methylpentan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955669
tert-butyl 4-[(heptan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955681
tert-butyl 4-[[(3-ethoxycyclobutyl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955689
tert-butyl 4-[[(2-methyloxolan-3-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955693
tert-butyl 4-[(heptan-4-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2,6-dimethyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2,6-dimethyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 104954172) is tert-butyl 4-[[(2,6-dimethyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2,6-dimethyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2,6-dimethyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC1CC(NCC2=CCN(C(=O)OC(C)(C)C)CC2)CC(C)O1.
What is the InChIKey of tert-butyl 4-[[(2,6-dimethyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IQQZKFMVPVRRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-13-10-16(11-14(2)22-13)19-12-15-6-8-20(9-7-15)17(21)23-18(3,4)5/h6,13-14,16,19H,7-12H2,1-5H3.
What are the key properties of tert-butyl 4-[[(2,6-dimethyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[[(2,6-dimethyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2,6-dimethyloxan-4-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 104954172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).