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

C23H25NO4 — CID 10045267

IUPACbenzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2CCC[C@@H](c3ccc4c(c3)OCO4)[C@H]21
InChIInChI=1S/C23H25NO4/c25-23(26-14-16-5-2-1-3-6-16)24-12-11-17-7-4-8-19(22(17)24)18-9-10-20-21(13-18)28-15-27-20/h1-3,5-6,9-10,13,17,19,22H,4,7-8,11-12,14-15H2/t17-,19+,22+/m1/s1
InChIKeyFMYVBRKIAKNKAT-LZNRXBQRSA-N
MW379.46 g/mol
LogP4.71
Rot. Bonds3

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

benzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 10045267) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is benzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID10045267
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Namebenzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2CCC[C@@H](c3ccc4c(c3)OCO4)[C@H]21
InChIInChI=1S/C23H25NO4/c25-23(26-14-16-5-2-1-3-6-16)24-12-11-17-7-4-8-19(22(17)24)18-9-10-20-21(13-18)28-15-27-20/h1-3,5-6,9-10,13,17,19,22H,4,7-8,11-12,14-15H2/t17-,19+,22+/m1/s1
InChIKeyFMYVBRKIAKNKAT-LZNRXBQRSA-N
XLogP4.71
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582878
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (1R,8R)-5-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576798
2,2-dimethylpropyl (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 133114024
benzyl 3-(1,3-benzodioxole-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945899
(2S,3R)-3-cyclohexyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 58051374
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 118541861
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
CID 134392561
benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576897
2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 73243312
(3S,3aR,6aS)-2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 135317799

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of benzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 10045267) is benzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for benzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for benzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@H]2CCC[C@@H](c3ccc4c(c3)OCO4)[C@H]21.
What is the InChIKey of benzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is FMYVBRKIAKNKAT-LZNRXBQRSA-N. The full InChI is InChI=1S/C23H25NO4/c25-23(26-14-16-5-2-1-3-6-16)24-12-11-17-7-4-8-19(22(17)24)18-9-10-20-21(13-18)28-15-27-20/h1-3,5-6,9-10,13,17,19,22H,4,7-8,11-12,14-15H2/t17-,19+,22+/m1/s1.
What are the key properties of benzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
benzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 10045267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).