benzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate

C16H21NO2 — CID 70554179

IUPACbenzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate
SMILESO=C(OCc1ccccc1)[C@@]12CCCCC1CCN2
InChIInChI=1S/C16H21NO2/c18-15(19-12-13-6-2-1-3-7-13)16-10-5-4-8-14(16)9-11-17-16/h1-3,6-7,14,17H,4-5,8-12H2/t14?,16-/m1/s1
InChIKeyTVCYTFXRJWYALT-BZSJEYESSA-N
MW259.35 g/mol
LogP2.65
Rot. Bonds3

About benzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate

benzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate (PubChem CID 70554179) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is benzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate.

Molecular Properties

Compound Namebenzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate
PubChem CID70554179
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namebenzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate
SMILESO=C(OCc1ccccc1)[C@@]12CCCCC1CCN2
InChIInChI=1S/C16H21NO2/c18-15(19-12-13-6-2-1-3-7-13)16-10-5-4-8-14(16)9-11-17-16/h1-3,6-7,14,17H,4-5,8-12H2/t14?,16-/m1/s1
InChIKeyTVCYTFXRJWYALT-BZSJEYESSA-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

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CID 131741828
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CID 134176108
dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate
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CID 102602708
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate
CID 10706467
benzyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2381331
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
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CID 22078511
benzyl 2-[(9S)-11-oxo-9-phenyl-6,10-diazaspiro[4.6]undecan-10-yl]acetate
CID 86616407

Frequently Asked Questions

What is the IUPAC name of benzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate?
The IUPAC name of benzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate (CID 70554179) is benzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate.
What is the SMILES notation for benzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate?
The canonical SMILES for benzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate is O=C(OCc1ccccc1)[C@@]12CCCCC1CCN2.
What is the InChIKey of benzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate?
The InChIKey is TVCYTFXRJWYALT-BZSJEYESSA-N. The full InChI is InChI=1S/C16H21NO2/c18-15(19-12-13-6-2-1-3-7-13)16-10-5-4-8-14(16)9-11-17-16/h1-3,6-7,14,17H,4-5,8-12H2/t14?,16-/m1/s1.
What are the key properties of benzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate?
benzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-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 (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate is sourced from PubChem (CID 70554179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).