benzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

C17H22N2O3 — CID 70293165

IUPACbenzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCC(C)C12CC(=O)NC1CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O3/c1-12(2)17-10-15(20)18-14(17)8-9-19(17)16(21)22-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,20)
InChIKeyYUVYISFRJHZVKR-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.31
Rot. Bonds3

About benzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

benzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (PubChem CID 70293165) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is benzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
PubChem CID70293165
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namebenzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCC(C)C12CC(=O)NC1CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O3/c1-12(2)17-10-15(20)18-14(17)8-9-19(17)16(21)22-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,20)
InChIKeyYUVYISFRJHZVKR-UHFFFAOYSA-N
XLogP2.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 70248030
benzyl (4R)-2-oxo-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 97169065
benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate
CID 118230382
benzyl 2-oxo-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 71649492
4,4-difluoro-2-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylate
CID 152747998
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
5-O-benzyl 8-O-ethyl 2-oxa-5-azaspiro[3.4]octane-5,8-dicarboxylate
CID 138109868
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 172842635
benzyl 2,2-diphenylpyrrolidine-1-carboxylate
CID 166443554
benzyl (4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-4-carboxylate
CID 11529058

Frequently Asked Questions

What is the IUPAC name of benzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of benzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (CID 70293165) is benzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is CC(C)C12CC(=O)NC1CCN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The InChIKey is YUVYISFRJHZVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12(2)17-10-15(20)18-14(17)8-9-19(17)16(21)22-11-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,20).
What are the key properties of benzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
benzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 70293165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).