9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid

C17H29N3O6 — CID 174223435

IUPAC9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid
SMILESCOC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC2(CC1)CN(C(=O)O)CCO2
InChIInChI=1S/C17H29N3O6/c1-12(2)13(14(21)25-4)18(3)15(22)19-7-5-17(6-8-19)11-20(16(23)24)9-10-26-17/h12-13H,5-11H2,1-4H3,(H,23,24)/t13-/m0/s1
InChIKeyCEQAMDXQTVTEOJ-ZDUSSCGKSA-N
MW371.43 g/mol
LogP1.08
Rot. Bonds3

About 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid

9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid (PubChem CID 174223435) has the molecular formula C17H29N3O6 and a molecular weight of 371.43 g/mol. Its IUPAC name is 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid.

Molecular Properties

Compound Name9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid
PubChem CID174223435
Molecular FormulaC17H29N3O6
Molecular Weight371.43 g/mol
Exact Mass371.21
IUPAC Name9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid
SMILESCOC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC2(CC1)CN(C(=O)O)CCO2
InChIInChI=1S/C17H29N3O6/c1-12(2)13(14(21)25-4)18(3)15(22)19-7-5-17(6-8-19)11-20(16(23)24)9-10-26-17/h12-13H,5-11H2,1-4H3,(H,23,24)/t13-/m0/s1
InChIKeyCEQAMDXQTVTEOJ-ZDUSSCGKSA-N
XLogP1.08
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid?
The IUPAC name of 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid (CID 174223435) is 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid.
What is the SMILES notation for 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid?
The canonical SMILES for 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid is COC(=O)[C@H](C(C)C)N(C)C(=O)N1CCC2(CC1)CN(C(=O)O)CCO2.
What is the InChIKey of 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid?
The InChIKey is CEQAMDXQTVTEOJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H29N3O6/c1-12(2)13(14(21)25-4)18(3)15(22)19-7-5-17(6-8-19)11-20(16(23)24)9-10-26-17/h12-13H,5-11H2,1-4H3,(H,23,24)/t13-/m0/s1.
What are the key properties of 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid?
9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid has a molecular weight of 371.43 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylic acid is sourced from PubChem (CID 174223435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).