tert-butyl N-[(1R,2S)-2-[[(3R)-3-ethoxypiperidin-1-yl]methyl]cyclohexyl]carbamate

C19H36N2O3 — CID 71159939

IUPACtert-butyl N-[(1R,2S)-2-[[(3R)-3-ethoxypiperidin-1-yl]methyl]cyclohexyl]carbamate
SMILESCCO[C@@H]1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H36N2O3/c1-5-23-16-10-8-12-21(14-16)13-15-9-6-7-11-17(15)20-18(22)24-19(2,3)4/h15-17H,5-14H2,1-4H3,(H,20,22)/t15-,16+,17+/m0/s1
InChIKeyQJFJWQWAWKBAIS-GVDBMIGSSA-N
MW340.51 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl N-[(1R,2S)-2-[[(3R)-3-ethoxypiperidin-1-yl]methyl]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[[(3R)-3-ethoxypiperidin-1-yl]methyl]cyclohexyl]carbamate (PubChem CID 71159939) has the molecular formula C19H36N2O3 and a molecular weight of 340.51 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[(3R)-3-ethoxypiperidin-1-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[[(3R)-3-ethoxypiperidin-1-yl]methyl]cyclohexyl]carbamate
PubChem CID71159939
Molecular FormulaC19H36N2O3
Molecular Weight340.51 g/mol
Exact Mass340.27
IUPAC Nametert-butyl N-[(1R,2S)-2-[[(3R)-3-ethoxypiperidin-1-yl]methyl]cyclohexyl]carbamate
SMILESCCO[C@@H]1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H36N2O3/c1-5-23-16-10-8-12-21(14-16)13-15-9-6-7-11-17(15)20-18(22)24-19(2,3)4/h15-17H,5-14H2,1-4H3,(H,20,22)/t15-,16+,17+/m0/s1
InChIKeyQJFJWQWAWKBAIS-GVDBMIGSSA-N
XLogP3.57
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[(3R)-3-ethoxypiperidin-1-yl]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[[(3R)-3-ethoxypiperidin-1-yl]methyl]cyclohexyl]carbamate (CID 71159939) is tert-butyl N-[(1R,2S)-2-[[(3R)-3-ethoxypiperidin-1-yl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[(3R)-3-ethoxypiperidin-1-yl]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[(3R)-3-ethoxypiperidin-1-yl]methyl]cyclohexyl]carbamate is CCO[C@@H]1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[(3R)-3-ethoxypiperidin-1-yl]methyl]cyclohexyl]carbamate?
The InChIKey is QJFJWQWAWKBAIS-GVDBMIGSSA-N. The full InChI is InChI=1S/C19H36N2O3/c1-5-23-16-10-8-12-21(14-16)13-15-9-6-7-11-17(15)20-18(22)24-19(2,3)4/h15-17H,5-14H2,1-4H3,(H,20,22)/t15-,16+,17+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[[(3R)-3-ethoxypiperidin-1-yl]methyl]cyclohexyl]carbamate?
tert-butyl N-[(1R,2S)-2-[[(3R)-3-ethoxypiperidin-1-yl]methyl]cyclohexyl]carbamate has a molecular weight of 340.51 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[[(3R)-3-ethoxypiperidin-1-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 71159939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).