benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

C16H21NO2 — CID 10149261

IUPACbenzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C16H21NO2/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15/h1-3,6-7,13-15,17H,4-5,8-11H2/t13-,14-,15-/m0/s1
InChIKeyARGCRCXTJMQKNA-KKUMJFAQSA-N
MW259.35 g/mol
LogP2.65
Rot. Bonds3

About benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (PubChem CID 10149261) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
PubChem CID10149261
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namebenzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C16H21NO2/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15/h1-3,6-7,13-15,17H,4-5,8-11H2/t13-,14-,15-/m0/s1
InChIKeyARGCRCXTJMQKNA-KKUMJFAQSA-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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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The IUPAC name of benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (CID 10149261) is benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.
What is the SMILES notation for benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The canonical SMILES for benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1.
What is the InChIKey of benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The InChIKey is ARGCRCXTJMQKNA-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(19-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)17-15/h1-3,6-7,13-15,17H,4-5,8-11H2/t13-,14-,15-/m0/s1.
What are the key properties of benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
benzyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-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 (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 10149261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).