tert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate

C17H30N4O2 — CID 104954264

IUPACtert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
SMILESCc1nn(C)cc1CNC1CCCN(C(=O)OC(C)(C)C)C1C
InChIInChI=1S/C17H30N4O2/c1-12-14(11-20(6)19-12)10-18-15-8-7-9-21(13(15)2)16(22)23-17(3,4)5/h11,13,15,18H,7-10H2,1-6H3
InChIKeyJKUMGCRBQHIMKQ-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate

tert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate (PubChem CID 104954264) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
PubChem CID104954264
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nametert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
SMILESCc1nn(C)cc1CNC1CCCN(C(=O)OC(C)(C)C)C1C
InChIInChI=1S/C17H30N4O2/c1-12-14(11-20(6)19-12)10-18-15-8-7-9-21(13(15)2)16(22)23-17(3,4)5/h11,13,15,18H,7-10H2,1-6H3
InChIKeyJKUMGCRBQHIMKQ-UHFFFAOYSA-N
XLogP2.61
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]piperidine-1-carboxylate
CID 103851562
tert-butyl 2-methyl-3-[(5-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 104954209
tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate
CID 104954266
tert-butyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3,3-dimethylpiperidine-1-carboxylate
CID 114235518
tert-butyl 3-[(5-chlorothiophen-2-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107256677
tert-butyl (2R,3S)-2-methyl-3-(1H-pyrazol-5-ylmethylamino)piperidine-1-carboxylate
CID 129400144
tert-butyl 2-methyl-3-[(3-methylthiophen-2-yl)methylamino]piperidine-1-carboxylate
CID 107256627
tert-butyl 3-(furan-3-ylmethylamino)-2-methylpiperidine-1-carboxylate
CID 104954244
tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103851501
tert-butyl 3-(cyclopentylmethylamino)-2-methylpiperidine-1-carboxylate
CID 107256757
tert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate
CID 99787872
tert-butyl 3-(2-cyclohexylethylamino)-2-methylpiperidine-1-carboxylate
CID 107256759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate (CID 104954264) is tert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate is Cc1nn(C)cc1CNC1CCCN(C(=O)OC(C)(C)C)C1C.
What is the InChIKey of tert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate?
The InChIKey is JKUMGCRBQHIMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-12-14(11-20(6)19-12)10-18-15-8-7-9-21(13(15)2)16(22)23-17(3,4)5/h11,13,15,18H,7-10H2,1-6H3.
What are the key properties of tert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate?
tert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 104954264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).