benzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate

C22H31N3O4 — CID 145484662

IUPACbenzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate
SMILESCC1(N2CCC3(CCNC(=O)O3)CC2)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H31N3O4/c1-21(25-15-10-22(11-16-25)7-12-23-19(26)29-22)8-13-24(14-9-21)20(27)28-17-18-5-3-2-4-6-18/h2-6H,7-17H2,1H3,(H,23,26)
InChIKeyFTICSHUMZPTODI-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.14
Rot. Bonds3

About benzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate

benzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate (PubChem CID 145484662) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is benzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate
PubChem CID145484662
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Namebenzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate
SMILESCC1(N2CCC3(CCNC(=O)O3)CC2)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H31N3O4/c1-21(25-15-10-22(11-16-25)7-12-23-19(26)29-22)8-13-24(14-9-21)20(27)28-17-18-5-3-2-4-6-18/h2-6H,7-17H2,1H3,(H,23,26)
InChIKeyFTICSHUMZPTODI-UHFFFAOYSA-N
XLogP3.14
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 2-oxo-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 165343304
benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol
CID 160875015
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane
CID 157316981
benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746111
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 59305246
benzyl 4-hydroxy-4-phenylazepane-1-carboxylate
CID 138755008

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate (CID 145484662) is benzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate is CC1(N2CCC3(CCNC(=O)O3)CC2)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate?
The InChIKey is FTICSHUMZPTODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-21(25-15-10-22(11-16-25)7-12-23-19(26)29-22)8-13-24(14-9-21)20(27)28-17-18-5-3-2-4-6-18/h2-6H,7-17H2,1H3,(H,23,26).
What are the key properties of benzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate?
benzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate is sourced from PubChem (CID 145484662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).