(8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

C12H17NO7 — CID 22818935

IUPAC(8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESC[C@@H](CC(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)OCCO2
InChIInChI=1S/C12H17NO7/c1-7(4-9(14)15)10(16)13-6-12(19-2-3-20-12)5-8(13)11(17)18/h7-8H,2-6H2,1H3,(H,14,15)(H,17,18)/t7-,8-/m0/s1
InChIKeyWUTLSOPMSGZRPI-YUMQZZPRSA-N
MW287.27 g/mol
LogP-0.47
Rot. Bonds4

About (8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 22818935) has the molecular formula C12H17NO7 and a molecular weight of 287.27 g/mol. Its IUPAC name is (8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID22818935
Molecular FormulaC12H17NO7
Molecular Weight287.27 g/mol
Exact Mass287.10
IUPAC Name(8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESC[C@@H](CC(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)OCCO2
InChIInChI=1S/C12H17NO7/c1-7(4-9(14)15)10(16)13-6-12(19-2-3-20-12)5-8(13)11(17)18/h7-8H,2-6H2,1H3,(H,14,15)(H,17,18)/t7-,8-/m0/s1
InChIKeyWUTLSOPMSGZRPI-YUMQZZPRSA-N
XLogP-0.47
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S)-7-(2-methyl-3-sulfanylpropanoyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 12821192
7-[2-(methylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169199152
(8S)-7-[2-(methoxycarbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 59610759
7-[2-(4-phenylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169198771
(8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 166317397
(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-methyl-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 67106735
(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxy-4,4-dimethoxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]-4,4-dimethoxypyrrolidine-2-carboxylic acid
CID 56977465
methyl (8S)-7-[(2S)-2-[(4-bromobenzoyl)amino]propanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 169198955
5-(2-amino-3-methylbutanoyl)-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 123917731
(7S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-dioxa-8-azaspiro[4.5]decane-7-carboxylic acid
CID 97301654
(2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid
CID 174794820
(2'S)-1'-(3-acetylsulfanyl-2-methylpropanoyl)spiro[3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]dithiole-2,4'-pyrrolidine]-2'-carboxylic acid
CID 54023653

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 22818935) is (8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is C[C@@H](CC(=O)O)C(=O)N1CC2(C[C@H]1C(=O)O)OCCO2.
What is the InChIKey of (8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is WUTLSOPMSGZRPI-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H17NO7/c1-7(4-9(14)15)10(16)13-6-12(19-2-3-20-12)5-8(13)11(17)18/h7-8H,2-6H2,1H3,(H,14,15)(H,17,18)/t7-,8-/m0/s1.
What are the key properties of (8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[(2S)-3-carboxy-2-methylpropanoyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 22818935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).