tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate

C19H26ClN3O3 — CID 166834913

IUPACtert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(NC(=O)NCc3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C19H26ClN3O3/c1-18(2,3)26-17(25)23-11-19(12-23)8-15(9-19)22-16(24)21-10-13-4-6-14(20)7-5-13/h4-7,15H,8-12H2,1-3H3,(H2,21,22,24)
InChIKeyUQKFPCXGVYLYSW-UHFFFAOYSA-N
MW379.89 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166834913) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID166834913
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Nametert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(NC(=O)NCc3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C19H26ClN3O3/c1-18(2,3)26-17(25)23-11-19(12-23)8-15(9-19)22-16(24)21-10-13-4-6-14(20)7-5-13/h4-7,15H,8-12H2,1-3H3,(H2,21,22,24)
InChIKeyUQKFPCXGVYLYSW-UHFFFAOYSA-N
XLogP3.54
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate (CID 166834913) is tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(NC(=O)NCc3ccc(Cl)cc3)C2)C1.
What is the InChIKey of tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is UQKFPCXGVYLYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-18(2,3)26-17(25)23-11-19(12-23)8-15(9-19)22-16(24)21-10-13-4-6-14(20)7-5-13/h4-7,15H,8-12H2,1-3H3,(H2,21,22,24).
What are the key properties of tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 379.89 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166834913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).