tert-butyl 3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidine-1-carboxylate

C18H27N3O3 — CID 110217959

IUPACtert-butyl 3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidine-1-carboxylate
SMILESCc1c(C2CCCN(C(=O)OC(C)(C)C)C2)n2c(nc1=O)CCC2
InChIInChI=1S/C18H27N3O3/c1-12-15(21-10-6-8-14(21)19-16(12)22)13-7-5-9-20(11-13)17(23)24-18(2,3)4/h13H,5-11H2,1-4H3
InChIKeyIIPOMZWLDBKZBH-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.61
Rot. Bonds1

About tert-butyl 3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidine-1-carboxylate

tert-butyl 3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidine-1-carboxylate (PubChem CID 110217959) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidine-1-carboxylate
PubChem CID110217959
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidine-1-carboxylate
SMILESCc1c(C2CCCN(C(=O)OC(C)(C)C)C2)n2c(nc1=O)CCC2
InChIInChI=1S/C18H27N3O3/c1-12-15(21-10-6-8-14(21)19-16(12)22)13-7-5-9-20(11-13)17(23)24-18(2,3)4/h13H,5-11H2,1-4H3
InChIKeyIIPOMZWLDBKZBH-UHFFFAOYSA-N
XLogP2.61
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidine-1-carboxylate (CID 110217959) is tert-butyl 3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidine-1-carboxylate is Cc1c(C2CCCN(C(=O)OC(C)(C)C)C2)n2c(nc1=O)CCC2.
What is the InChIKey of tert-butyl 3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidine-1-carboxylate?
The InChIKey is IIPOMZWLDBKZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12-15(21-10-6-8-14(21)19-16(12)22)13-7-5-9-20(11-13)17(23)24-18(2,3)4/h13H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidine-1-carboxylate?
tert-butyl 3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methyl-2-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 110217959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).