benzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate

C16H21NO2 — CID 71029556

IUPACbenzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate
SMILESCC12CCCC1NC(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C16H21NO2/c1-16-9-5-8-14(16)17-13(10-16)15(18)19-11-12-6-3-2-4-7-12/h2-4,6-7,13-14,17H,5,8-11H2,1H3
InChIKeyKFOORACIZJVORV-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.65
Rot. Bonds3

About benzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate

benzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate (PubChem CID 71029556) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is benzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate
PubChem CID71029556
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namebenzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate
SMILESCC12CCCC1NC(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C16H21NO2/c1-16-9-5-8-14(16)17-13(10-16)15(18)19-11-12-6-3-2-4-7-12/h2-4,6-7,13-14,17H,5,8-11H2,1H3
InChIKeyKFOORACIZJVORV-UHFFFAOYSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2R,6S)-6-methylpiperidine-2-carboxylate
CID 788180
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate
CID 59668959
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 176974186
benzyl (4R)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 50999035
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
benzyl 1,2-diazaspiro[3.5]nonane-7-carboxylate
CID 175911999
benzyl (2S,5R)-5-cyanopyrrolidine-2-carboxylate
CID 123705282
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000

Frequently Asked Questions

What is the IUPAC name of benzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of benzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate (CID 71029556) is benzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for benzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate is CC12CCCC1NC(C(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is KFOORACIZJVORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16-9-5-8-14(16)17-13(10-16)15(18)19-11-12-6-3-2-4-7-12/h2-4,6-7,13-14,17H,5,8-11H2,1H3.
What are the key properties of benzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate?
benzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3a-methyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 71029556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).