tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C22H37NO5 — CID 69333230

IUPACtert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCOC(=O)C1CCC(OCC2CN(C(=O)OC(C)(C)C)C3CCCCC23)CC1
InChIInChI=1S/C22H37NO5/c1-22(2,3)28-21(25)23-13-16(18-7-5-6-8-19(18)23)14-27-17-11-9-15(10-12-17)20(24)26-4/h15-19H,5-14H2,1-4H3
InChIKeyCLWMQXFKBXHPLM-UHFFFAOYSA-N
MW395.54 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 69333230) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID69333230
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Nametert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCOC(=O)C1CCC(OCC2CN(C(=O)OC(C)(C)C)C3CCCCC23)CC1
InChIInChI=1S/C22H37NO5/c1-22(2,3)28-21(25)23-13-16(18-7-5-6-8-19(18)23)14-27-17-11-9-15(10-12-17)20(24)26-4/h15-19H,5-14H2,1-4H3
InChIKeyCLWMQXFKBXHPLM-UHFFFAOYSA-N
XLogP4.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,3S)-3-methoxy-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778742
tert-butyl (2S,5R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778846
tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778520
tert-butyl (2S,4R)-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 89385811
1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
CID 59277660
1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 86336983
tert-butyl (2S,4S)-4-methoxy-2-[(4-methylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 158699329
tert-butyl 2-[2-(ethylamino)cyclohexyl]piperidine-1-carboxylate
CID 103724492
tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate
CID 97159702
tert-butyl 2-[2-(ethylamino)cyclopentyl]piperidine-1-carboxylate
CID 79537863
tert-butyl (2S)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 67406207
2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 129465524

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 69333230) is tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is COC(=O)C1CCC(OCC2CN(C(=O)OC(C)(C)C)C3CCCCC23)CC1.
What is the InChIKey of tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is CLWMQXFKBXHPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO5/c1-22(2,3)28-21(25)23-13-16(18-7-5-6-8-19(18)23)14-27-17-11-9-15(10-12-17)20(24)26-4/h15-19H,5-14H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 395.54 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methoxycarbonylcyclohexyl)oxymethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 69333230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).