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

C17H30N4O2 — CID 103851501

IUPACtert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate
SMILESCc1nn(C)cc1CNCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N4O2/c1-13-15(12-20(5)19-13)10-18-9-14-7-6-8-21(11-14)16(22)23-17(2,3)4/h12,14,18H,6-11H2,1-5H3
InChIKeyZVTLDWJDYOQLKW-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.47
Rot. Bonds4

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

tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate (PubChem CID 103851501) 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]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate
PubChem CID103851501
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nametert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate
SMILESCc1nn(C)cc1CNCC1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N4O2/c1-13-15(12-20(5)19-13)10-18-9-14-7-6-8-21(11-14)16(22)23-17(2,3)4/h12,14,18H,6-11H2,1-5H3
InChIKeyZVTLDWJDYOQLKW-UHFFFAOYSA-N
XLogP2.47
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.47
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 3-[[(2,5-dimethylthiophen-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103700048
tert-butyl 3-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103275614
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178
tert-butyl 3-[(1,2-oxazol-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79489005
tert-butyl 4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3,3-dimethylpiperidine-1-carboxylate
CID 114235518
tert-butyl (3R)-3-[[(4-aminophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 51710070
tert-butyl 3-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103700052
tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]morpholine-4-carboxylate
CID 107249547
tert-butyl 3-[(2H-tetrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate
CID 80547209
tert-butyl 3-[[(4-methyl-1,3-thiazol-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 86811551
tert-butyl 3-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759258

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate (CID 103851501) is tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate is Cc1nn(C)cc1CNCC1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is ZVTLDWJDYOQLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-13-15(12-20(5)19-13)10-18-9-14-7-6-8-21(11-14)16(22)23-17(2,3)4/h12,14,18H,6-11H2,1-5H3.
What are the key properties of tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 2.47, 4 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]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103851501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).