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Ethane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate

C20H38N2O3 — CID 171073059

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate
SMILESCC.CC(=O)N1CCC(CC2CCN(C(=O)OCC(C)C)CC2)CC1
InChIInChI=1S/C18H32N2O3.C2H6/c1-14(2)13-23-18(22)20-10-6-17(7-11-20)12-16-4-8-19(9-5-16)15(3)21;1-2/h14,16-17H,4-13H2,1-3H3;1-2H3
InChIKeyIUEZLNFTFDZRIX-UHFFFAOYSA-N
MW354.54 g/mol
LogP4.17
Rot. Bonds4

About Ethane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate

Ethane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate (PubChem CID 171073059) has the molecular formula C20H38N2O3 and a molecular weight of 354.54 g/mol. Its IUPAC name is ethane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound NameEthane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate
PubChem CID171073059
Molecular FormulaC20H38N2O3
Molecular Weight354.54 g/mol
Exact Mass354.29
IUPAC Nameethane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate
SMILESCC.CC(=O)N1CCC(CC2CCN(C(=O)OCC(C)C)CC2)CC1
InChIInChI=1S/C18H32N2O3.C2H6/c1-14(2)13-23-18(22)20-10-6-17(7-11-20)12-16-4-8-19(9-5-16)15(3)21;1-2/h14,16-17H,4-13H2,1-3H3;1-2H3
InChIKeyIUEZLNFTFDZRIX-UHFFFAOYSA-N
XLogP4.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Ethane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of Ethane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate (CID 171073059) is ethane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for Ethane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for Ethane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate is CC.CC(=O)N1CCC(CC2CCN(C(=O)OCC(C)C)CC2)CC1.
What is the InChIKey of Ethane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate?
The InChIKey is IUEZLNFTFDZRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3.C2H6/c1-14(2)13-23-18(22)20-10-6-17(7-11-20)12-16-4-8-19(9-5-16)15(3)21;1-2/h14,16-17H,4-13H2,1-3H3;1-2H3.
What are the key properties of Ethane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate?
Ethane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate has a molecular weight of 354.54 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethane;2-methylpropyl 4-[(1-acetylpiperidin-4-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 171073059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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