tert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate

C16H32N2O4 — CID 107254672

IUPACtert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate
SMILESCOC(CNCC1(C)CCCN(C(=O)OC(C)(C)C)C1)OC
InChIInChI=1S/C16H32N2O4/c1-15(2,3)22-14(19)18-9-7-8-16(4,12-18)11-17-10-13(20-5)21-6/h13,17H,7-12H2,1-6H3
InChIKeyJMHMQQHTWAIEAL-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.23
Rot. Bonds6

About tert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate

tert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate (PubChem CID 107254672) has the molecular formula C16H32N2O4 and a molecular weight of 316.44 g/mol. Its IUPAC name is tert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate
PubChem CID107254672
Molecular FormulaC16H32N2O4
Molecular Weight316.44 g/mol
Exact Mass316.24
IUPAC Nametert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate
SMILESCOC(CNCC1(C)CCCN(C(=O)OC(C)(C)C)C1)OC
InChIInChI=1S/C16H32N2O4/c1-15(2,3)22-14(19)18-9-7-8-16(4,12-18)11-17-10-13(20-5)21-6/h13,17H,7-12H2,1-6H3
InChIKeyJMHMQQHTWAIEAL-UHFFFAOYSA-N
XLogP2.23
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate
CID 107254670
tert-butyl (3R)-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 129395641
tert-butyl 3-methyl-3-[(4-methylpentan-2-ylamino)methyl]piperidine-1-carboxylate
CID 104530876
tert-butyl 3-methyl-3-[(pentan-2-ylamino)methyl]piperidine-1-carboxylate
CID 104530867
tert-butyl 3-[[(3-methoxycyclobutyl)amino]methyl]-3-methylpiperidine-1-carboxylate
CID 104872140
tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
CID 107254661
tert-butyl 3-[[(5-iodofuran-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
CID 107254655
tert-butyl 4-[(2-ethylbutylamino)methyl]-4-methylpiperidine-1-carboxylate
CID 107254611
tert-butyl 3-methyl-3-[[[(1R)-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 134364509
tert-butyl 4-[[(1-methylcyclopentyl)methylamino]methyl]piperidine-1-carboxylate
CID 103730249
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate (CID 107254672) is tert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate is COC(CNCC1(C)CCCN(C(=O)OC(C)(C)C)C1)OC.
What is the InChIKey of tert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate?
The InChIKey is JMHMQQHTWAIEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4/c1-15(2,3)22-14(19)18-9-7-8-16(4,12-18)11-17-10-13(20-5)21-6/h13,17H,7-12H2,1-6H3.
What are the key properties of tert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate?
tert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 107254672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).