propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C14H23NO3 — CID 69197311

IUPACpropan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCC(=O)N1C(C(=O)OC(C)C)CC2CCCCC21
InChIInChI=1S/C14H23NO3/c1-9(2)18-14(17)13-8-11-6-4-5-7-12(11)15(13)10(3)16/h9,11-13H,4-8H2,1-3H3
InChIKeyQEMRPSBBZCLSCO-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.12
Rot. Bonds2

About propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 69197311) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID69197311
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namepropan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCC(=O)N1C(C(=O)OC(C)C)CC2CCCCC21
InChIInChI=1S/C14H23NO3/c1-9(2)18-14(17)13-8-11-6-4-5-7-12(11)15(13)10(3)16/h9,11-13H,4-8H2,1-3H3
InChIKeyQEMRPSBBZCLSCO-UHFFFAOYSA-N
XLogP2.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
benzyl (2S,3aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 134332338
dipropan-2-yl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3-dicarboxylate
CID 142713572
1-(3-cyclopentyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168991
propan-2-yl (2R)-1-acetylpyrrolidine-2-carboxylate
CID 131843971
methyl (2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 58963045
1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
(2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13146116
benzyl (2S,3aS,7aS)-1-(2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71154257
propan-2-yl 1-acetylaziridine-2-carboxylate
CID 45085775
2-O-ethyl 1-O-prop-2-enyl 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 23074782
1-[(3aS,7aS)-2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclohexyl-3-methylbut-3-en-1-one
CID 163652957

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 69197311) is propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is CC(=O)N1C(C(=O)OC(C)C)CC2CCCCC21.
What is the InChIKey of propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is QEMRPSBBZCLSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-9(2)18-14(17)13-8-11-6-4-5-7-12(11)15(13)10(3)16/h9,11-13H,4-8H2,1-3H3.
What are the key properties of propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 69197311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).