2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid

C22H31N3O5 — CID 175664555

IUPAC2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
SMILESCOC(C)(C(=O)N1CCN(C)C2(CCC(=O)N(CC(=O)O)CC2)C1)c1ccccc1
InChIInChI=1S/C22H31N3O5/c1-21(30-3,17-7-5-4-6-8-17)20(29)25-14-13-23(2)22(16-25)10-9-18(26)24(12-11-22)15-19(27)28/h4-8H,9-16H2,1-3H3,(H,27,28)
InChIKeyRTNLPBAGLPDQKO-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.16
Rot. Bonds5

About 2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid

2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid (PubChem CID 175664555) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
PubChem CID175664555
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
SMILESCOC(C)(C(=O)N1CCN(C)C2(CCC(=O)N(CC(=O)O)CC2)C1)c1ccccc1
InChIInChI=1S/C22H31N3O5/c1-21(30-3,17-7-5-4-6-8-17)20(29)25-14-13-23(2)22(16-25)10-9-18(26)24(12-11-22)15-19(27)28/h4-8H,9-16H2,1-3H3,(H,27,28)
InChIKeyRTNLPBAGLPDQKO-UHFFFAOYSA-N
XLogP1.16
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
The IUPAC name of 2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid (CID 175664555) is 2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
The canonical SMILES for 2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid is COC(C)(C(=O)N1CCN(C)C2(CCC(=O)N(CC(=O)O)CC2)C1)c1ccccc1.
What is the InChIKey of 2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
The InChIKey is RTNLPBAGLPDQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-21(30-3,17-7-5-4-6-8-17)20(29)25-14-13-23(2)22(16-25)10-9-18(26)24(12-11-22)15-19(27)28/h4-8H,9-16H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid has a molecular weight of 417.51 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid is sourced from PubChem (CID 175664555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).