benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate

C16H21NO2 — CID 58143130

IUPACbenzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate
SMILESO=C(OCc1ccccc1)C1NCC2CCCCC21
InChIInChI=1S/C16H21NO2/c18-16(19-11-12-6-2-1-3-7-12)15-14-9-5-4-8-13(14)10-17-15/h1-3,6-7,13-15,17H,4-5,8-11H2
InChIKeyBKMZJOASXHFLKR-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.51
Rot. Bonds3

About benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate

benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate (PubChem CID 58143130) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate
PubChem CID58143130
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namebenzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate
SMILESO=C(OCc1ccccc1)C1NCC2CCCCC21
InChIInChI=1S/C16H21NO2/c18-16(19-11-12-6-2-1-3-7-12)15-14-9-5-4-8-13(14)10-17-15/h1-3,6-7,13-15,17H,4-5,8-11H2
InChIKeyBKMZJOASXHFLKR-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenylpropyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 102895048
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
2-O-benzyl 6-O-methyl (1R,2S,5S,6R)-3-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 10660002
benzyl 1-amino-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 58143112
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 1,4,5,6-tetrahydropyrimidine-6-carboxylate
CID 146186977
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
2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[c]pyrrole-3-carboxylic acid
CID 163706670
benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123268049
benzyl 3-hydroxy-4-methylidenepyrrolidine-2-carboxylate
CID 123915946
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109

Frequently Asked Questions

What is the IUPAC name of benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate?
The IUPAC name of benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate (CID 58143130) is benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate.
What is the SMILES notation for benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate?
The canonical SMILES for benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate is O=C(OCc1ccccc1)C1NCC2CCCCC21.
What is the InChIKey of benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate?
The InChIKey is BKMZJOASXHFLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(19-11-12-6-2-1-3-7-12)15-14-9-5-4-8-13(14)10-17-15/h1-3,6-7,13-15,17H,4-5,8-11H2.
What are the key properties of benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate?
benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate is sourced from PubChem (CID 58143130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).