methyl 4-(8-amino-1-oxo-2-azaspiro[4.5]decan-2-yl)-3-chlorobenzoate

C17H21ClN2O3 — CID 122672495

IUPACmethyl 4-(8-amino-1-oxo-2-azaspiro[4.5]decan-2-yl)-3-chlorobenzoate
SMILESCOC(=O)c1ccc(N2CCC3(CCC(N)CC3)C2=O)c(Cl)c1
InChIInChI=1S/C17H21ClN2O3/c1-23-15(21)11-2-3-14(13(18)10-11)20-9-8-17(16(20)22)6-4-12(19)5-7-17/h2-3,10,12H,4-9,19H2,1H3
InChIKeyXPQQLQYWSJJECN-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.75
Rot. Bonds2

About methyl 4-(8-amino-1-oxo-2-azaspiro[4.5]decan-2-yl)-3-chlorobenzoate

methyl 4-(8-amino-1-oxo-2-azaspiro[4.5]decan-2-yl)-3-chlorobenzoate (PubChem CID 122672495) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is methyl 4-(8-amino-1-oxo-2-azaspiro[4.5]decan-2-yl)-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-(8-amino-1-oxo-2-azaspiro[4.5]decan-2-yl)-3-chlorobenzoate
PubChem CID122672495
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Namemethyl 4-(8-amino-1-oxo-2-azaspiro[4.5]decan-2-yl)-3-chlorobenzoate
SMILESCOC(=O)c1ccc(N2CCC3(CCC(N)CC3)C2=O)c(Cl)c1
InChIInChI=1S/C17H21ClN2O3/c1-23-15(21)11-2-3-14(13(18)10-11)20-9-8-17(16(20)22)6-4-12(19)5-7-17/h2-3,10,12H,4-9,19H2,1H3
InChIKeyXPQQLQYWSJJECN-UHFFFAOYSA-N
XLogP2.75
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(8-amino-1-oxo-2-azaspiro[4.5]decan-2-yl)-3-chlorobenzoate?
The IUPAC name of methyl 4-(8-amino-1-oxo-2-azaspiro[4.5]decan-2-yl)-3-chlorobenzoate (CID 122672495) is methyl 4-(8-amino-1-oxo-2-azaspiro[4.5]decan-2-yl)-3-chlorobenzoate.
What is the SMILES notation for methyl 4-(8-amino-1-oxo-2-azaspiro[4.5]decan-2-yl)-3-chlorobenzoate?
The canonical SMILES for methyl 4-(8-amino-1-oxo-2-azaspiro[4.5]decan-2-yl)-3-chlorobenzoate is COC(=O)c1ccc(N2CCC3(CCC(N)CC3)C2=O)c(Cl)c1.
What is the InChIKey of methyl 4-(8-amino-1-oxo-2-azaspiro[4.5]decan-2-yl)-3-chlorobenzoate?
The InChIKey is XPQQLQYWSJJECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-23-15(21)11-2-3-14(13(18)10-11)20-9-8-17(16(20)22)6-4-12(19)5-7-17/h2-3,10,12H,4-9,19H2,1H3.
What are the key properties of methyl 4-(8-amino-1-oxo-2-azaspiro[4.5]decan-2-yl)-3-chlorobenzoate?
methyl 4-(8-amino-1-oxo-2-azaspiro[4.5]decan-2-yl)-3-chlorobenzoate has a molecular weight of 336.82 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(8-amino-1-oxo-2-azaspiro[4.5]decan-2-yl)-3-chlorobenzoate is sourced from PubChem (CID 122672495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).