tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate

C17H33N3O2 — CID 103730170

IUPACtert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
SMILESCN1CCC(CNCC2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)20-9-6-14(7-10-20)11-18-12-15-5-8-19(4)13-15/h14-15,18H,5-13H2,1-4H3
InChIKeyRBZSQFVHLCUCEE-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.17
Rot. Bonds4

About tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate (PubChem CID 103730170) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
PubChem CID103730170
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nametert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
SMILESCN1CCC(CNCC2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)20-9-6-14(7-10-20)11-18-12-15-5-8-19(4)13-15/h14-15,18H,5-13H2,1-4H3
InChIKeyRBZSQFVHLCUCEE-UHFFFAOYSA-N
XLogP2.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79697736
tert-butyl 4-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79698015
tert-butyl 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79699650
tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate
CID 107446306
tert-butyl 4-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]piperidine-1-carboxylate
CID 103730102
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl 4-[[(1-methylcyclopropyl)methylamino]methyl]piperidine-1-carboxylate
CID 103766065
N-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methylamino]acetamide
CID 60856288
tert-butyl 4-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 43652189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate (CID 103730170) is tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate is CN1CCC(CNCC2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is RBZSQFVHLCUCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-17(2,3)22-16(21)20-9-6-14(7-10-20)11-18-12-15-5-8-19(4)13-15/h14-15,18H,5-13H2,1-4H3.
What are the key properties of tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103730170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).