methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate

C22H29NO3 — CID 139636800

IUPACmethyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate
SMILESCOC(=O)/C(=C/c1ccccc1)CC(=O)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C22H29NO3/c1-26-21(25)19(16-18-8-4-2-5-9-18)17-20(24)23-14-12-22(13-15-23)10-6-3-7-11-22/h2,4-5,8-9,16H,3,6-7,10-15,17H2,1H3/b19-16+
InChIKeyPSVMHESHYDPTPO-KNTRCKAVSA-N
MW355.48 g/mol
LogP4.21
Rot. Bonds4

About methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate

methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate (PubChem CID 139636800) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate
PubChem CID139636800
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Namemethyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate
SMILESCOC(=O)/C(=C/c1ccccc1)CC(=O)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C22H29NO3/c1-26-21(25)19(16-18-8-4-2-5-9-18)17-20(24)23-14-12-22(13-15-23)10-6-3-7-11-22/h2,4-5,8-9,16H,3,6-7,10-15,17H2,1H3/b19-16+
InChIKeyPSVMHESHYDPTPO-KNTRCKAVSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-[(2-methylphenyl)methylidene]-4-oxobutanoic acid
CID 139636802
(2E)-4-(3-azaspiro[5.5]undecan-3-yl)-4-oxo-2-[(2-propan-2-ylphenyl)methylidene]butanoic acid
CID 139636794
(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid
CID 139610719
(2E)-4-(8-azaspiro[4.5]decan-8-yl)-2-[(2-ethoxyphenyl)methylidene]-4-oxobutanoic acid
CID 139636788
dimethyl 2-benzylidenebutanedioate
CID 4688794
2-anilino-1-(3-azaspiro[5.5]undecan-3-yl)ethanone;hydrochloride
CID 119768979
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
methyl (2E)-2-[(2-methylphenyl)methylidene]-4-(4-methylpiperidin-1-yl)-4-oxobutanoate
CID 139610737
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037
methyl (Z)-3-phenyl-2-(propylsulfanylmethyl)prop-2-enoate
CID 139256365

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate?
The IUPAC name of methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate (CID 139636800) is methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate.
What is the SMILES notation for methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate?
The canonical SMILES for methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate is COC(=O)/C(=C/c1ccccc1)CC(=O)N1CCC2(CCCCC2)CC1.
What is the InChIKey of methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate?
The InChIKey is PSVMHESHYDPTPO-KNTRCKAVSA-N. The full InChI is InChI=1S/C22H29NO3/c1-26-21(25)19(16-18-8-4-2-5-9-18)17-20(24)23-14-12-22(13-15-23)10-6-3-7-11-22/h2,4-5,8-9,16H,3,6-7,10-15,17H2,1H3/b19-16+.
What are the key properties of methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate?
methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate has a molecular weight of 355.48 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-4-(3-azaspiro[5.5]undecan-3-yl)-2-benzylidene-4-oxobutanoate is sourced from PubChem (CID 139636800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).