(5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

C21H26N2O4 — CID 42113655

IUPAC(5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(c1ccc2c(c1)OCO2)N1CC[C@@]2(CCCN(CC3CCC3)C2=O)C1
InChIInChI=1S/C21H26N2O4/c24-19(16-5-6-17-18(11-16)27-14-26-17)23-10-8-21(13-23)7-2-9-22(20(21)25)12-15-3-1-4-15/h5-6,11,15H,1-4,7-10,12-14H2/t21-/m0/s1
InChIKeyIEHSTYIXPBBORP-NRFANRHFSA-N
MW370.45 g/mol
LogP2.67
Rot. Bonds3

About (5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

(5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 42113655) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID42113655
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(c1ccc2c(c1)OCO2)N1CC[C@@]2(CCCN(CC3CCC3)C2=O)C1
InChIInChI=1S/C21H26N2O4/c24-19(16-5-6-17-18(11-16)27-14-26-17)23-10-8-21(13-23)7-2-9-22(20(21)25)12-15-3-1-4-15/h5-6,11,15H,1-4,7-10,12-14H2/t21-/m0/s1
InChIKeyIEHSTYIXPBBORP-NRFANRHFSA-N
XLogP2.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-2-(1,3-benzodioxole-5-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 25385054
(5R)-7-(cyclobutylmethyl)-2-(1-methyl-6-oxopyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97122026
(5R)-2-(3-acetylbenzoyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97148069
(5S)-7-(cyclopropylmethyl)-2-(3-methoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 26405234
(5S)-2-(5-chlorofuran-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97133928
7-(cyclopropylmethyl)-2-(1-ethyl-2-oxopyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72902847
7-(cyclohexylmethyl)-2-(pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45220503
(5S)-2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97110657
(5R)-7-(cyclohexylmethyl)-2-[2-(methylamino)pyrimidine-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
CID 126424492
5-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 72870546
(5S)-2-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126431792
7-(cyclobutylmethyl)-2-(5-fluoro-1-methylindole-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72889842

Frequently Asked Questions

What is the IUPAC name of (5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one (CID 42113655) is (5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one is O=C(c1ccc2c(c1)OCO2)N1CC[C@@]2(CCCN(CC3CCC3)C2=O)C1.
What is the InChIKey of (5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is IEHSTYIXPBBORP-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-19(16-5-6-17-18(11-16)27-14-26-17)23-10-8-21(13-23)7-2-9-22(20(21)25)12-15-3-1-4-15/h5-6,11,15H,1-4,7-10,12-14H2/t21-/m0/s1.
What are the key properties of (5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one?
(5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 370.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(1,3-benzodioxole-5-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 42113655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).