tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C23H33ClN4O3 — CID 166030591

IUPACtert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCN(C)C(=O)c1ccc(NC2CN(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)C2)cc1Cl
InChIInChI=1S/C23H33ClN4O3/c1-22(2,3)31-21(30)28-13-23(14-28)9-17(10-23)27-11-16(12-27)25-15-6-7-18(19(24)8-15)20(29)26(4)5/h6-8,16-17,25H,9-14H2,1-5H3
InChIKeyGYLUNGINSMJIRJ-UHFFFAOYSA-N
MW449.00 g/mol
LogP3.54
Rot. Bonds4

About tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166030591) has the molecular formula C23H33ClN4O3 and a molecular weight of 449.00 g/mol. Its IUPAC name is tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID166030591
Molecular FormulaC23H33ClN4O3
Molecular Weight449.00 g/mol
Exact Mass448.22
IUPAC Nametert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCN(C)C(=O)c1ccc(NC2CN(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)C2)cc1Cl
InChIInChI=1S/C23H33ClN4O3/c1-22(2,3)31-21(30)28-13-23(14-28)9-17(10-23)27-11-16(12-27)25-15-6-7-18(19(24)8-15)20(29)26(4)5/h6-8,16-17,25H,9-14H2,1-5H3
InChIKeyGYLUNGINSMJIRJ-UHFFFAOYSA-N
XLogP3.54
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 166030591) is tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CN(C)C(=O)c1ccc(NC2CN(C3CC4(C3)CN(C(=O)OC(C)(C)C)C4)C2)cc1Cl.
What is the InChIKey of tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is GYLUNGINSMJIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O3/c1-22(2,3)31-21(30)28-13-23(14-28)9-17(10-23)27-11-16(12-27)25-15-6-7-18(19(24)8-15)20(29)26(4)5/h6-8,16-17,25H,9-14H2,1-5H3.
What are the key properties of tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 449.00 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166030591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).