[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate

C17H22N4O4 — CID 175992800

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)n2ccc3cncnc32)CC1
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-15(22)20-7-5-13(6-8-20)24-16(23)21-9-4-12-10-18-11-19-14(12)21/h4,9-11,13H,5-8H2,1-3H3
InChIKeyBAIROLJQHJTKKM-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.82
Rot. Bonds1

About [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate

[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 175992800) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID175992800
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)n2ccc3cncnc32)CC1
InChIInChI=1S/C17H22N4O4/c1-17(2,3)25-15(22)20-7-5-13(6-8-20)24-16(23)21-9-4-12-10-18-11-19-14(12)21/h4,9-11,13H,5-8H2,1-3H3
InChIKeyBAIROLJQHJTKKM-UHFFFAOYSA-N
XLogP2.82
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

methyl pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 175841453
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871
tert-butyl 4-quinazolin-8-ylpiperazine-1-carboxylate
CID 133059522
tert-butyl 4-carbamoyloxypiperidine-1-carboxylate
CID 21292956
tert-butyl 4-(1,3-oxazol-2-yl)piperidine-1-carboxylate
CID 131229980
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid
CID 138967384
tert-butyl 4-(5-iodopyrimidin-2-yl)oxypiperidine-1-carboxylate
CID 67529349
tert-butyl 4-(6-aminopyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58167449
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
tert-butyl 5-aminopyrrolo[2,3-b]pyridine-1-carboxylate
CID 152563693
tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carboxylate
CID 118975176

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate (CID 175992800) is [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCC(OC(=O)n2ccc3cncnc32)CC1.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is BAIROLJQHJTKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-17(2,3)25-15(22)20-7-5-13(6-8-20)24-16(23)21-9-4-12-10-18-11-19-14(12)21/h4,9-11,13H,5-8H2,1-3H3.
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate?
[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] pyrrolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 175992800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).