ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H32N2O5 — CID 138546211

IUPACethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC(C(OC)C(=O)OC)CC1)C2
InChIInChI=1S/C19H32N2O5/c1-4-26-19(23)21-14-5-6-15(21)12-16(11-14)20-9-7-13(8-10-20)17(24-2)18(22)25-3/h13-17H,4-12H2,1-3H3
InChIKeyCUFLKUJLPHRMCM-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.04
Rot. Bonds5

About ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 138546211) has the molecular formula C19H32N2O5 and a molecular weight of 368.47 g/mol. Its IUPAC name is ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID138546211
Molecular FormulaC19H32N2O5
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Nameethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC(C(OC)C(=O)OC)CC1)C2
InChIInChI=1S/C19H32N2O5/c1-4-26-19(23)21-14-5-6-15(21)12-16(11-14)20-9-7-13(8-10-20)17(24-2)18(22)25-3/h13-17H,4-12H2,1-3H3
InChIKeyCUFLKUJLPHRMCM-UHFFFAOYSA-N
XLogP2.04
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid
CID 138546212
ethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70658238
ethyl 3-[4-(N-acetyl-2-methoxyanilino)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11950491
ethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 73110477
8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 22958903
ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58772346
ethyl 3-(2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118385600
propyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598948
ethyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19748295
ethyl 3-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19748293
ethyl 3-[ethyl(methoxy)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166890393
ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58772362

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 138546211) is ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(N1CCC(C(OC)C(=O)OC)CC1)C2.
What is the InChIKey of ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CUFLKUJLPHRMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O5/c1-4-26-19(23)21-14-5-6-15(21)12-16(11-14)20-9-7-13(8-10-20)17(24-2)18(22)25-3/h13-17H,4-12H2,1-3H3.
What are the key properties of ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 368.47 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 138546211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).