butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C20H29NO2 — CID 69195993

IUPACbutan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCCC(C)OC(=O)C1CC2CCCCC2N1Cc1ccccc1
InChIInChI=1S/C20H29NO2/c1-3-15(2)23-20(22)19-13-17-11-7-8-12-18(17)21(19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17-19H,3,7-8,11-14H2,1-2H3
InChIKeyRPFVSSYCGHRYLB-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.16
Rot. Bonds5

About butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 69195993) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID69195993
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Namebutan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCCC(C)OC(=O)C1CC2CCCCC2N1Cc1ccccc1
InChIInChI=1S/C20H29NO2/c1-3-15(2)23-20(22)19-13-17-11-7-8-12-18(17)21(19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17-19H,3,7-8,11-14H2,1-2H3
InChIKeyRPFVSSYCGHRYLB-UHFFFAOYSA-N
XLogP4.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
(2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124682854
3-[(2-methoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122028438
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124678275
1-[(4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469346
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
methyl (2S,3aR,7aR)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124732329
benzyl (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71154257
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
benzyl (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 142683021

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 69195993) is butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is CCC(C)OC(=O)C1CC2CCCCC2N1Cc1ccccc1.
What is the InChIKey of butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is RPFVSSYCGHRYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-3-15(2)23-20(22)19-13-17-11-7-8-12-18(17)21(19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17-19H,3,7-8,11-14H2,1-2H3.
What are the key properties of butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 1-benzyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 69195993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).