acetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C17H29NO6 — CID 67123113

IUPACacetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(=O)O.CC(=O)O[C@@H]1CCC[C@H]2[C@@H]1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4.C2H4O2/c1-10(17)19-13-7-5-6-12-11(13)8-9-16(12)14(18)20-15(2,3)4;1-2(3)4/h11-13H,5-9H2,1-4H3;1H3,(H,3,4)/t11-,12-,13+;/m0./s1
InChIKeyIKESQGSAZLNOMK-GRMSKOJTSA-N
MW343.42 g/mol
LogP2.82
Rot. Bonds1

About acetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

acetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 67123113) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is acetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nameacetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID67123113
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Nameacetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(=O)O.CC(=O)O[C@@H]1CCC[C@H]2[C@@H]1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4.C2H4O2/c1-10(17)19-13-7-5-6-12-11(13)8-9-16(12)14(18)20-15(2,3)4;1-2(3)4/h11-13H,5-9H2,1-4H3;1H3,(H,3,4)/t11-,12-,13+;/m0./s1
InChIKeyIKESQGSAZLNOMK-GRMSKOJTSA-N
XLogP2.82
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze acetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-Hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
CID 17971997
tert-Butyl 4-hydroxyoctahydro-1H-indole-1-carboxylate
CID 46735159
tert-Butyl (3aR,4S,7aR)-4-hydroxyoctahydro-1H-indole-1-carboxylate
CID 57459669
1H-Indole-1-carboxylic acid, 4-(acetyloxy)octahydro-, 1,1-dimethylethyl ester, (3aS,4R,7aS)-
CID 67123114
tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;ethanol
CID 67123147
Hexahydro-4-hydroxy-1-indoline carboxylic acid ethyl ester
CID 86736890
(3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
CID 140019243
(3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid;acetic acid
CID 157486241
(3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
CID 161992983
tert-butyl (2S,3aS,6R,7aS)-6-acetyloxy-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 11404213
Tert-butyl 6-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 60202914
tert-Butyl 4-acetoxyoctahydro-1H-indole-1-carboxylate
CID 77284346

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of acetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 67123113) is acetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for acetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for acetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(=O)O.CC(=O)O[C@@H]1CCC[C@H]2[C@@H]1CCN2C(=O)OC(C)(C)C.
What is the InChIKey of acetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is IKESQGSAZLNOMK-GRMSKOJTSA-N. The full InChI is InChI=1S/C15H25NO4.C2H4O2/c1-10(17)19-13-7-5-6-12-11(13)8-9-16(12)14(18)20-15(2,3)4;1-2(3)4/h11-13H,5-9H2,1-4H3;1H3,(H,3,4)/t11-,12-,13+;/m0./s1.
What are the key properties of acetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
acetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl (3aS,4R,7aS)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 67123113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).