benzyl 4-[3-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]oxypiperidine-1-carboxylate

C23H33N3O3 — CID 170936036

IUPACbenzyl 4-[3-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]oxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(OC2CC(CN3CC4(CNC4)C3)C2)CC1
InChIInChI=1S/C23H33N3O3/c27-22(28-13-18-4-2-1-3-5-18)26-8-6-20(7-9-26)29-21-10-19(11-21)12-25-16-23(17-25)14-24-15-23/h1-5,19-21,24H,6-17H2
InChIKeyNQQVOPVHBKZAPV-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.49
Rot. Bonds6

About benzyl 4-[3-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]oxypiperidine-1-carboxylate

benzyl 4-[3-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]oxypiperidine-1-carboxylate (PubChem CID 170936036) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is benzyl 4-[3-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]oxypiperidine-1-carboxylate
PubChem CID170936036
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Namebenzyl 4-[3-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]oxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(OC2CC(CN3CC4(CNC4)C3)C2)CC1
InChIInChI=1S/C23H33N3O3/c27-22(28-13-18-4-2-1-3-5-18)26-8-6-20(7-9-26)29-21-10-19(11-21)12-25-16-23(17-25)14-24-15-23/h1-5,19-21,24H,6-17H2
InChIKeyNQQVOPVHBKZAPV-UHFFFAOYSA-N
XLogP2.49
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(pyrrolidin-3-ylmethyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;hydrochloride
CID 166150825
benzyl 4-[3-(4-hydroxypiperidin-1-yl)cyclobutyl]oxypiperidine-1-carboxylate
CID 166077458
benzyl 4-[(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]piperidine-1-carboxylate
CID 118534996
benzyl 4-(3-aminocyclobutyl)piperidine-1-carboxylate
CID 166595522
benzyl 4-(3-tert-butylsulfonyloxycyclobutyl)oxypiperidine-1-carboxylate
CID 166078074
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[(1-hydroxycyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278212
benzyl 4-(7-azaspiro[3.5]nonan-2-ylmethyl)piperazine-1-carboxylate
CID 165136917
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
benzyl 4-(diaminomethoxy)piperidine-1-carboxylate
CID 86651244
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]oxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]oxypiperidine-1-carboxylate (CID 170936036) is benzyl 4-[3-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]oxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]oxypiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(OC2CC(CN3CC4(CNC4)C3)C2)CC1.
What is the InChIKey of benzyl 4-[3-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]oxypiperidine-1-carboxylate?
The InChIKey is NQQVOPVHBKZAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c27-22(28-13-18-4-2-1-3-5-18)26-8-6-20(7-9-26)29-21-10-19(11-21)12-25-16-23(17-25)14-24-15-23/h1-5,19-21,24H,6-17H2.
What are the key properties of benzyl 4-[3-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]oxypiperidine-1-carboxylate?
benzyl 4-[3-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]oxypiperidine-1-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(2,6-diazaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 170936036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).