tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate

C21H30ClN3O3 — CID 166834739

IUPACtert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H30ClN3O3/c1-20(2,3)28-19(27)25-10-8-21(9-11-25)12-16(21)14-24-18(26)23-13-15-4-6-17(22)7-5-15/h4-7,16H,8-14H2,1-3H3,(H2,23,24,26)
InChIKeyHCMIUJXJWDNDJB-UHFFFAOYSA-N
MW407.94 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 166834739) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID166834739
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Nametert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H30ClN3O3/c1-20(2,3)28-19(27)25-10-8-21(9-11-25)12-16(21)14-24-18(26)23-13-15-4-6-17(22)7-5-15/h4-7,16H,8-14H2,1-3H3,(H2,23,24,26)
InChIKeyHCMIUJXJWDNDJB-UHFFFAOYSA-N
XLogP4.18
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 166834739) is tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is HCMIUJXJWDNDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-20(2,3)28-19(27)25-10-8-21(9-11-25)12-16(21)14-24-18(26)23-13-15-4-6-17(22)7-5-15/h4-7,16H,8-14H2,1-3H3,(H2,23,24,26).
What are the key properties of tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 407.94 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 166834739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).