tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate

C16H28N4O4 — CID 58853857

IUPACtert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate
SMILESCOC(OC)c1cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n[nH]1
InChIInChI=1S/C16H28N4O4/c1-16(2,3)24-15(21)17-11-7-6-8-20(10-11)13-9-12(18-19-13)14(22-4)23-5/h9,11,14H,6-8,10H2,1-5H3,(H,17,21)(H,18,19)/t11-/m1/s1
InChIKeyPUYOWJHXFKZNTN-LLVKDONJSA-N
MW340.42 g/mol
LogP2.19
Rot. Bonds5

About tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate (PubChem CID 58853857) has the molecular formula C16H28N4O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate
PubChem CID58853857
Molecular FormulaC16H28N4O4
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Nametert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate
SMILESCOC(OC)c1cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n[nH]1
InChIInChI=1S/C16H28N4O4/c1-16(2,3)24-15(21)17-11-7-6-8-20(10-11)13-9-12(18-19-13)14(22-4)23-5/h9,11,14H,6-8,10H2,1-5H3,(H,17,21)(H,18,19)/t11-/m1/s1
InChIKeyPUYOWJHXFKZNTN-LLVKDONJSA-N
XLogP2.19
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 126849999
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 126850026
tert-butyl N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]carbamate
CID 137310018
tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408080
tert-butyl N-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 86331531
tert-butyl N-[(3R)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408081
tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
CID 86318359
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate (CID 58853857) is tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate is COC(OC)c1cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n[nH]1.
What is the InChIKey of tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate?
The InChIKey is PUYOWJHXFKZNTN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H28N4O4/c1-16(2,3)24-15(21)17-11-7-6-8-20(10-11)13-9-12(18-19-13)14(22-4)23-5/h9,11,14H,6-8,10H2,1-5H3,(H,17,21)(H,18,19)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate has a molecular weight of 340.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58853857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).