tert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate

C25H35ClN2O3 — CID 134442278

IUPACtert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCN(C)C(=O)c1ccc(C=C2CCC3(CC2)CCN(C(=O)OC(C)(C)C)CC3)cc1Cl
InChIInChI=1S/C25H35ClN2O3/c1-24(2,3)31-23(30)28-14-12-25(13-15-28)10-8-18(9-11-25)16-19-6-7-20(21(26)17-19)22(29)27(4)5/h6-7,16-17H,8-15H2,1-5H3
InChIKeyHMXHNPFCDPVDOW-UHFFFAOYSA-N
MW447.02 g/mol
LogP6.02
Rot. Bonds2

About tert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 134442278) has the molecular formula C25H35ClN2O3 and a molecular weight of 447.02 g/mol. Its IUPAC name is tert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID134442278
Molecular FormulaC25H35ClN2O3
Molecular Weight447.02 g/mol
Exact Mass446.23
IUPAC Nametert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCN(C)C(=O)c1ccc(C=C2CCC3(CC2)CCN(C(=O)OC(C)(C)C)CC3)cc1Cl
InChIInChI=1S/C25H35ClN2O3/c1-24(2,3)31-23(30)28-14-12-25(13-15-28)10-8-18(9-11-25)16-19-6-7-20(21(26)17-19)22(29)27(4)5/h6-7,16-17H,8-15H2,1-5H3
InChIKeyHMXHNPFCDPVDOW-UHFFFAOYSA-N
XLogP6.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.02
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[3-chloro-4-(dimethylcarbamoyl)phenyl]-2,7-diazaspiro[3.5]nonan-7-yl]piperidine-1-carboxylate
CID 166030955
tert-butyl 2-[5-[3-chloro-4-(dimethylcarbamoyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 166030669
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-[(3-aminophenyl)methylidene]piperidine-1-carboxylate
CID 166025750
tert-butyl 4-[(4R)-4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]pentyl]piperidine-1-carboxylate
CID 152838496
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166030591
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 4-[5-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4-methylpentan-2-yl]piperidine-1-carboxylate
CID 134434159
tert-butyl 4-[(4-cyano-3-fluorophenyl)methylidene]piperidine-1-carboxylate
CID 23067976
tert-butyl 2-[3-[[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]oxy]propyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 142325154
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate (CID 134442278) is tert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate is CN(C)C(=O)c1ccc(C=C2CCC3(CC2)CCN(C(=O)OC(C)(C)C)CC3)cc1Cl.
What is the InChIKey of tert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is HMXHNPFCDPVDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O3/c1-24(2,3)31-23(30)28-14-12-25(13-15-28)10-8-18(9-11-25)16-19-6-7-20(21(26)17-19)22(29)27(4)5/h6-7,16-17H,8-15H2,1-5H3.
What are the key properties of tert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 447.02 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[[3-chloro-4-(dimethylcarbamoyl)phenyl]methylidene]-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 134442278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).