benzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

C15H18N2O3 — CID 10149350

IUPACbenzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESO=C(OCc1ccccc1)C1CCC2NCCC(=O)N21
InChIInChI=1S/C15H18N2O3/c18-14-8-9-16-13-7-6-12(17(13)14)15(19)20-10-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2
InChIKeyQMJJFQPFPAUQST-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.04
Rot. Bonds3

About benzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate

benzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 10149350) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is benzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID10149350
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namebenzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESO=C(OCc1ccccc1)C1CCC2NCCC(=O)N21
InChIInChI=1S/C15H18N2O3/c18-14-8-9-16-13-7-6-12(17(13)14)15(19)20-10-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2
InChIKeyQMJJFQPFPAUQST-UHFFFAOYSA-N
XLogP1.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

benzyl (5S,7R,8aR)-7-hydroxy-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 101425817
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666
benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70516157
dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 10642717
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
benzyl (2S)-1-ethyl-6-oxopiperidine-2-carboxylate
CID 129268188
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl (4R)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 50999035
benzyl (1S)-2-oxocyclobutane-1-carboxylate
CID 66868456
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate
CID 102036672
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194

Frequently Asked Questions

What is the IUPAC name of benzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 10149350) is benzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is O=C(OCc1ccccc1)C1CCC2NCCC(=O)N21.
What is the InChIKey of benzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is QMJJFQPFPAUQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14-8-9-16-13-7-6-12(17(13)14)15(19)20-10-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2.
What are the key properties of benzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate?
benzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-oxo-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 10149350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).