ethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C23H39N3O4 — CID 126511736

IUPACethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(N(CC4(OC)CCC4)C(C)=O)CC3)C2)C1
InChIInChI=1S/C23H39N3O4/c1-4-30-21(28)25-13-10-22(16-25)14-20(15-22)24-11-6-19(7-12-24)26(18(2)27)17-23(29-3)8-5-9-23/h19-20H,4-17H2,1-3H3
InChIKeyXPWBXYFTGCHLNY-UHFFFAOYSA-N
MW421.58 g/mol
LogP2.88
Rot. Bonds6

About ethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 126511736) has the molecular formula C23H39N3O4 and a molecular weight of 421.58 g/mol. Its IUPAC name is ethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID126511736
Molecular FormulaC23H39N3O4
Molecular Weight421.58 g/mol
Exact Mass421.29
IUPAC Nameethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(N(CC4(OC)CCC4)C(C)=O)CC3)C2)C1
InChIInChI=1S/C23H39N3O4/c1-4-30-21(28)25-13-10-22(16-25)14-20(15-22)24-11-6-19(7-12-24)26(18(2)27)17-23(29-3)8-5-9-23/h19-20H,4-17H2,1-3H3
InChIKeyXPWBXYFTGCHLNY-UHFFFAOYSA-N
XLogP2.88
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 126511707
ethyl 2-[4-[methyl-(1-methylcyclobutyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 155420170
ethyl 2-[4-[acetyl(1,3-oxazol-5-ylmethyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 126511781
ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 146626107
ethyl 2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295160
ethyl 2-(4-butanoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 140909628
ethyl 2-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303202
ethyl 2-[4-[(2R)-2-methoxycarbonylpiperidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303205
ethyl 2-[(1R,5S)-6-[cyclopropyl(ethyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 137359845
ethyl 2-[4-(cyclobutylmethylcarbamoyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 73437708
2-[4-[ethyl(methoxy)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 155408012
ethyl 2-[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 73437705

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of ethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 126511736) is ethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for ethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(N(CC4(OC)CCC4)C(C)=O)CC3)C2)C1.
What is the InChIKey of ethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is XPWBXYFTGCHLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O4/c1-4-30-21(28)25-13-10-22(16-25)14-20(15-22)24-11-6-19(7-12-24)26(18(2)27)17-23(29-3)8-5-9-23/h19-20H,4-17H2,1-3H3.
What are the key properties of ethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 421.58 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 126511736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).