2-(2-chloroethyl)-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

C14H23ClN2O4 — CID 118560874

IUPAC2-(2-chloroethyl)-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCC(C)N1CC2(CCN(C(=O)O)CC2)OC(CCCl)C1=O
InChIInChI=1S/C14H23ClN2O4/c1-10(2)17-9-14(21-11(3-6-15)12(17)18)4-7-16(8-5-14)13(19)20/h10-11H,3-9H2,1-2H3,(H,19,20)
InChIKeyLMXHIFQXYBMDQT-UHFFFAOYSA-N
MW318.80 g/mol
LogP1.76
Rot. Bonds3

About 2-(2-chloroethyl)-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

2-(2-chloroethyl)-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 118560874) has the molecular formula C14H23ClN2O4 and a molecular weight of 318.80 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
PubChem CID118560874
Molecular FormulaC14H23ClN2O4
Molecular Weight318.80 g/mol
Exact Mass318.13
IUPAC Name2-(2-chloroethyl)-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCC(C)N1CC2(CCN(C(=O)O)CC2)OC(CCCl)C1=O
InChIInChI=1S/C14H23ClN2O4/c1-10(2)17-9-14(21-11(3-6-15)12(17)18)4-7-16(8-5-14)13(19)20/h10-11H,3-9H2,1-2H3,(H,19,20)
InChIKeyLMXHIFQXYBMDQT-UHFFFAOYSA-N
XLogP1.76
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 2-(2-chloroethyl)-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (CID 118560874) is 2-(2-chloroethyl)-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 2-(2-chloroethyl)-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 2-(2-chloroethyl)-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is CC(C)N1CC2(CCN(C(=O)O)CC2)OC(CCCl)C1=O.
What is the InChIKey of 2-(2-chloroethyl)-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is LMXHIFQXYBMDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O4/c1-10(2)17-9-14(21-11(3-6-15)12(17)18)4-7-16(8-5-14)13(19)20/h10-11H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 2-(2-chloroethyl)-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
2-(2-chloroethyl)-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 318.80 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 118560874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).