benzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate

C18H23NO3 — CID 118883102

IUPACbenzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate
SMILESCC(=O)N1CC2CCC(C(=O)OCc3ccccc3)CC2C1
InChIInChI=1S/C18H23NO3/c1-13(20)19-10-16-8-7-15(9-17(16)11-19)18(21)22-12-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3
InChIKeyZADLYGIJBNMXIH-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.62
Rot. Bonds3

About benzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate

benzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate (PubChem CID 118883102) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is benzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate
PubChem CID118883102
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namebenzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate
SMILESCC(=O)N1CC2CCC(C(=O)OCc3ccccc3)CC2C1
InChIInChI=1S/C18H23NO3/c1-13(20)19-10-16-8-7-15(9-17(16)11-19)18(21)22-12-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3
InChIKeyZADLYGIJBNMXIH-UHFFFAOYSA-N
XLogP2.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
CID 157025963
benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate
CID 23533654
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate
CID 157404672
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697

Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate?
The IUPAC name of benzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate (CID 118883102) is benzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate.
What is the SMILES notation for benzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate?
The canonical SMILES for benzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate is CC(=O)N1CC2CCC(C(=O)OCc3ccccc3)CC2C1.
What is the InChIKey of benzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate?
The InChIKey is ZADLYGIJBNMXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13(20)19-10-16-8-7-15(9-17(16)11-19)18(21)22-12-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3.
What are the key properties of benzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate?
benzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate is sourced from PubChem (CID 118883102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).