tert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate

C17H30N4O3 — CID 114280788

IUPACtert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCOCC1(CNCc2ccn[nH]2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N4O3/c1-16(2,3)24-15(22)21-9-5-7-17(12-21,13-23-4)11-18-10-14-6-8-19-20-14/h6,8,18H,5,7,9-13H2,1-4H3,(H,19,20)
InChIKeyCTRLSCYAEPCSOP-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.16
Rot. Bonds6

About tert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate

tert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate (PubChem CID 114280788) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate
PubChem CID114280788
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Nametert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCOCC1(CNCc2ccn[nH]2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H30N4O3/c1-16(2,3)24-15(22)21-9-5-7-17(12-21,13-23-4)11-18-10-14-6-8-19-20-14/h6,8,18H,5,7,9-13H2,1-4H3,(H,19,20)
InChIKeyCTRLSCYAEPCSOP-UHFFFAOYSA-N
XLogP2.16
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-methyl-4-(1H-pyrazol-5-ylmethylamino)piperidine-1-carboxylate
CID 104956422
tert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate
CID 114280757
tert-butyl 3,3-dimethyl-5-(1H-pyrazol-5-ylmethylamino)azepane-1-carboxylate
CID 154734047
tert-butyl 4-(1H-pyrazol-5-ylmethylamino)piperidine-1-carboxylate
CID 61285481
tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82664676
tert-butyl (3S)-3-methoxy-4-(1H-pyrazol-5-ylmethylamino)pyrrolidine-1-carboxylate
CID 103845395
tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate
CID 114280739
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
tert-butyl (3R)-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 129395641
tert-butyl (2R)-2-(1H-pyrazol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 94809182
tert-butyl (2R,3S)-2-methyl-3-(1H-pyrazol-5-ylmethylamino)piperidine-1-carboxylate
CID 129400144
tert-butyl 2-(1H-pyrazol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51095422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate (CID 114280788) is tert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate is COCC1(CNCc2ccn[nH]2)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is CTRLSCYAEPCSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-16(2,3)24-15(22)21-9-5-7-17(12-21,13-23-4)11-18-10-14-6-8-19-20-14/h6,8,18H,5,7,9-13H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate?
tert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 114280788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).