benzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate

C20H27NO3 — CID 134952029

IUPACbenzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCCCC[C@H]1C[C@@H]2CC(=O)CC[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO3/c1-2-3-9-17-12-16-13-18(22)10-11-19(16)21(17)20(23)24-14-15-7-5-4-6-8-15/h4-8,16-17,19H,2-3,9-14H2,1H3/t16-,17+,19-/m1/s1
InChIKeyLMSUFBIHSPUHFS-ZIFCJYIRSA-N
MW329.44 g/mol
LogP4.33
Rot. Bonds5

About benzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate

benzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate (PubChem CID 134952029) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is benzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate
PubChem CID134952029
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Namebenzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCCCC[C@H]1C[C@@H]2CC(=O)CC[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO3/c1-2-3-9-17-12-16-13-18(22)10-11-19(16)21(17)20(23)24-14-15-7-5-4-6-8-15/h4-8,16-17,19H,2-3,9-14H2,1H3/t16-,17+,19-/m1/s1
InChIKeyLMSUFBIHSPUHFS-ZIFCJYIRSA-N
XLogP4.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate with MolForge

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Related Compounds

benzyl (2R,6S)-2-methyl-6-nonyl-4-oxopiperidine-1-carboxylate
CID 71613008
benzyl (2R)-2-butyl-5-ethoxypyrrolidine-1-carboxylate
CID 11493240
benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177275622
benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate
CID 124678777
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 67831687
benzyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 91755235
benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937944
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The IUPAC name of benzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate (CID 134952029) is benzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate.
What is the SMILES notation for benzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The canonical SMILES for benzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate is CCCC[C@H]1C[C@@H]2CC(=O)CC[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The InChIKey is LMSUFBIHSPUHFS-ZIFCJYIRSA-N. The full InChI is InChI=1S/C20H27NO3/c1-2-3-9-17-12-16-13-18(22)10-11-19(16)21(17)20(23)24-14-15-7-5-4-6-8-15/h4-8,16-17,19H,2-3,9-14H2,1H3/t16-,17+,19-/m1/s1.
What are the key properties of benzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate?
benzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3aR,7aR)-2-butyl-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-indole-1-carboxylate is sourced from PubChem (CID 134952029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).