tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate

C17H33N3O2 — CID 107255197

IUPACtert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate
SMILESCC1CC(NCC2CCNCC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O2/c1-13-11-15(19-12-14-5-8-18-9-6-14)7-10-20(13)16(21)22-17(2,3)4/h13-15,18-19H,5-12H2,1-4H3
InChIKeyXFAZCLBMGVOTPF-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.36
Rot. Bonds3

About tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate

tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate (PubChem CID 107255197) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate
PubChem CID107255197
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nametert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate
SMILESCC1CC(NCC2CCNCC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H33N3O2/c1-13-11-15(19-12-14-5-8-18-9-6-14)7-10-20(13)16(21)22-17(2,3)4/h13-15,18-19H,5-12H2,1-4H3
InChIKeyXFAZCLBMGVOTPF-UHFFFAOYSA-N
XLogP2.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]piperidine-1-carboxylate
CID 107255145
tert-butyl 2-methyl-4-(oxolan-3-ylmethylamino)piperidine-1-carboxylate
CID 107095247
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl 4-(cycloheptylamino)-2-methylpiperidine-1-carboxylate
CID 107094439
tert-butyl 2-methyl-4-(1H-pyrazol-4-ylmethylamino)piperidine-1-carboxylate
CID 166514038
tert-butyl 3-[(piperidin-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 107242457
tert-butyl 4-(1H-imidazol-2-ylmethylamino)-2-methylpiperidine-1-carboxylate
CID 107095228
tert-butyl 4-[(pyrrolidin-3-ylamino)methyl]piperidine-1-carboxylate
CID 107241625
tert-butyl 2-methyl-4-(oxan-4-ylamino)piperidine-1-carboxylate
CID 107094474
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(piperidin-4-ylmethyl)piperidine-4-carboxylic acid
CID 124634106
tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107246835
tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate
CID 107095292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate (CID 107255197) is tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate is CC1CC(NCC2CCNCC2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate?
The InChIKey is XFAZCLBMGVOTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-13-11-15(19-12-14-5-8-18-9-6-14)7-10-20(13)16(21)22-17(2,3)4/h13-15,18-19H,5-12H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate?
tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-(piperidin-4-ylmethylamino)piperidine-1-carboxylate is sourced from PubChem (CID 107255197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).