tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate

C16H22N4O3 — CID 138622089

IUPACtert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N2Cc3cncnc3C2=O)C1
InChIInChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)19-6-4-5-12(9-19)20-8-11-7-17-10-18-13(11)14(20)21/h7,10,12H,4-6,8-9H2,1-3H3
InChIKeyXIWBSHCMFRKUDJ-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.83
Rot. Bonds1

About tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate

tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate (PubChem CID 138622089) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate
PubChem CID138622089
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Nametert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N2Cc3cncnc3C2=O)C1
InChIInChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)19-6-4-5-12(9-19)20-8-11-7-17-10-18-13(11)14(20)21/h7,10,12H,4-6,8-9H2,1-3H3
InChIKeyXIWBSHCMFRKUDJ-UHFFFAOYSA-N
XLogP1.83
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 138621599
tert-butyl 3-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
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tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621853
tert-butyl 3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621851
tert-butyl (3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114841
tert-butyl 3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 118114997
tert-butyl 3-(4-amino-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168698716
tert-butyl (3R)-3-(4-tert-butylpyrazol-1-yl)piperidine-1-carboxylate
CID 170927522
tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 138622117
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 138622116
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-triazole-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate (CID 138622089) is tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N2Cc3cncnc3C2=O)C1.
What is the InChIKey of tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate?
The InChIKey is XIWBSHCMFRKUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)19-6-4-5-12(9-19)20-8-11-7-17-10-18-13(11)14(20)21/h7,10,12H,4-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate?
tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate is sourced from PubChem (CID 138622089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).