azetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride

C45H79ClN8O5 — CID 158412131

IUPACazetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride
SMILESC1CNC1.CCOC(=O)N1CCC2(CC(N3CCC(C4CCCN4)CC3)C2)C1.CCOC(=O)N1CCC2(CC(N3CCC(C4CCCN4C(=O)N4CCC4)CC3)C2)C1.Cl
InChIInChI=1S/C23H38N4O3.C19H33N3O2.C3H7N.ClH/c1-2-30-22(29)26-14-8-23(17-26)15-19(16-23)24-12-6-18(7-13-24)20-5-3-11-27(20)21(28)25-9-4-10-25;1-2-24-18(23)22-11-7-19(14-22)12-16(13-19)21-9-5-15(6-10-21)17-4-3-8-20-17;1-2-4-3-1;/h18-20H,2-17H2,1H3;15-17,20H,2-14H2,1H3;4H,1-3H2;1H
InChIKeyYPFGVAPNILQSBH-UHFFFAOYSA-N
MW847.63 g/mol
LogP5.86
Rot. Bonds6

About azetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride

azetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride (PubChem CID 158412131) has the molecular formula C45H79ClN8O5 and a molecular weight of 847.63 g/mol. Its IUPAC name is azetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride.

Molecular Properties

Compound Nameazetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride
PubChem CID158412131
Molecular FormulaC45H79ClN8O5
Molecular Weight847.63 g/mol
Exact Mass846.59
IUPAC Nameazetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride
SMILESC1CNC1.CCOC(=O)N1CCC2(CC(N3CCC(C4CCCN4)CC3)C2)C1.CCOC(=O)N1CCC2(CC(N3CCC(C4CCCN4C(=O)N4CCC4)CC3)C2)C1.Cl
InChIInChI=1S/C23H38N4O3.C19H33N3O2.C3H7N.ClH/c1-2-30-22(29)26-14-8-23(17-26)15-19(16-23)24-12-6-18(7-13-24)20-5-3-11-27(20)21(28)25-9-4-10-25;1-2-24-18(23)22-11-7-19(14-22)12-16(13-19)21-9-5-15(6-10-21)17-4-3-8-20-17;1-2-4-3-1;/h18-20H,2-17H2,1H3;15-17,20H,2-14H2,1H3;4H,1-3H2;1H
InChIKeyYPFGVAPNILQSBH-UHFFFAOYSA-N
XLogP5.86
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.63
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze azetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl 2-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129190795
ethyl 2-[4-[(2R)-1-(methylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118294958
ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295145
ethyl 2-[4-[1-(trifluoromethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 155201029
ethyl 2-[4-(1-penta-1,3-dien-3-ylpyrrolidin-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 123718861
2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylic acid;hydrochloride
CID 135144926
ethyl 2-[4-[1-(2-fluoroethylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303391
ethyl 2-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129190711
2-[4-[(2S)-1-(2-fluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 135144805
ethyl 2-[4-[1-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 123164686
ethyl 2-[4-(2-hydroxy-4-methylpiperidin-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 123972083
ethyl 6-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 126555076

Frequently Asked Questions

What is the IUPAC name of azetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride?
The IUPAC name of azetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride (CID 158412131) is azetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride.
What is the SMILES notation for azetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride?
The canonical SMILES for azetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride is C1CNC1.CCOC(=O)N1CCC2(CC(N3CCC(C4CCCN4)CC3)C2)C1.CCOC(=O)N1CCC2(CC(N3CCC(C4CCCN4C(=O)N4CCC4)CC3)C2)C1.Cl.
What is the InChIKey of azetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride?
The InChIKey is YPFGVAPNILQSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3.C19H33N3O2.C3H7N.ClH/c1-2-30-22(29)26-14-8-23(17-26)15-19(16-23)24-12-6-18(7-13-24)20-5-3-11-27(20)21(28)25-9-4-10-25;1-2-24-18(23)22-11-7-19(14-22)12-16(13-19)21-9-5-15(6-10-21)17-4-3-8-20-17;1-2-4-3-1;/h18-20H,2-17H2,1H3;15-17,20H,2-14H2,1H3;4H,1-3H2;1H.
What are the key properties of azetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride?
azetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride has a molecular weight of 847.63 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine;ethyl 2-[4-[1-(azetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;ethyl 2-(4-pyrrolidin-2-ylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate;hydrochloride is sourced from PubChem (CID 158412131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).