tert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate

C19H30N6O3 — CID 172830341

IUPACtert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCCCc2nc(N)c3[nH]cnc3n2)CC1
InChIInChI=1S/C19H30N6O3/c1-19(2,3)28-18(26)25-8-6-13(7-9-25)11-27-10-4-5-14-23-16(20)15-17(24-14)22-12-21-15/h12-13H,4-11H2,1-3H3,(H3,20,21,22,23,24)
InChIKeyVKVBJYMHXBHOEX-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.53
Rot. Bonds6

About tert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate

tert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate (PubChem CID 172830341) has the molecular formula C19H30N6O3 and a molecular weight of 390.49 g/mol. Its IUPAC name is tert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate
PubChem CID172830341
Molecular FormulaC19H30N6O3
Molecular Weight390.49 g/mol
Exact Mass390.24
IUPAC Nametert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCCCc2nc(N)c3[nH]cnc3n2)CC1
InChIInChI=1S/C19H30N6O3/c1-19(2,3)28-18(26)25-8-6-13(7-9-25)11-27-10-4-5-14-23-16(20)15-17(24-14)22-12-21-15/h12-13H,4-11H2,1-3H3,(H3,20,21,22,23,24)
InChIKeyVKVBJYMHXBHOEX-UHFFFAOYSA-N
XLogP2.53
TPSA119.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
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tert-butyl 4-[(4-amino-1-methylpyrazol-5-yl)oxymethyl]piperidine-1-carboxylate
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cyclopentylmethyl 4-[3-(6-amino-9-methylpurin-2-yl)propyl]piperidine-1-carboxylate
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tert-butyl 4-[(3-amino-2,6-dibromo-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 59818102
tert-butyl 4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidine-1-carboxylate
CID 66924145
tert-butyl 4-(1H-imidazo[4,5-b]pyridin-2-yloxymethyl)piperidine-1-carboxylate
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CID 89304379
CID 89304379
tert-butyl 4-(1H-pyrazol-5-ylmethyl)piperidine-1-carboxylate
CID 75481386
tert-butyl 4-[2-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methoxy]ethyl]piperidine-1-carboxylate
CID 167439853
tert-butyl 4-[2-(2-oxo-1H-pyridin-3-yl)ethyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate (CID 172830341) is tert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCCCc2nc(N)c3[nH]cnc3n2)CC1.
What is the InChIKey of tert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate?
The InChIKey is VKVBJYMHXBHOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O3/c1-19(2,3)28-18(26)25-8-6-13(7-9-25)11-27-10-4-5-14-23-16(20)15-17(24-14)22-12-21-15/h12-13H,4-11H2,1-3H3,(H3,20,21,22,23,24).
What are the key properties of tert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate has a molecular weight of 390.49 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(6-amino-7H-purin-2-yl)propoxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 172830341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).