2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid

C18H30N2O5 — CID 138546212

IUPAC2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid
SMILESCCOC(=O)N1C2CCC1CC(N1CCC(C(OC)C(=O)O)CC1)C2
InChIInChI=1S/C18H30N2O5/c1-3-25-18(23)20-13-4-5-14(20)11-15(10-13)19-8-6-12(7-9-19)16(24-2)17(21)22/h12-16H,3-11H2,1-2H3,(H,21,22)
InChIKeyDDUNDIWENIGKDD-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.95
Rot. Bonds5

About 2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid

2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid (PubChem CID 138546212) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid
PubChem CID138546212
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid
SMILESCCOC(=O)N1C2CCC1CC(N1CCC(C(OC)C(=O)O)CC1)C2
InChIInChI=1S/C18H30N2O5/c1-3-25-18(23)20-13-4-5-14(20)11-15(10-13)19-8-6-12(7-9-19)16(24-2)17(21)22/h12-16H,3-11H2,1-2H3,(H,21,22)
InChIKeyDDUNDIWENIGKDD-UHFFFAOYSA-N
XLogP1.95
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid with MolForge

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Related Compounds

ethyl 3-[4-(1,2-dimethoxy-2-oxoethyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138546211
8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 22958903
ethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70658238
ethyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19748295
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
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-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 2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid?
The IUPAC name of 2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid (CID 138546212) is 2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid?
The canonical SMILES for 2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid is CCOC(=O)N1C2CCC1CC(N1CCC(C(OC)C(=O)O)CC1)C2.
What is the InChIKey of 2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid?
The InChIKey is DDUNDIWENIGKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-3-25-18(23)20-13-4-5-14(20)11-15(10-13)19-8-6-12(7-9-19)16(24-2)17(21)22/h12-16H,3-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid?
2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid has a molecular weight of 354.45 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)piperidin-4-yl]-2-methoxyacetic acid is sourced from PubChem (CID 138546212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).