(1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C16H17NO7 — CID 135113397

IUPAC(1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCOc1ccccc1OCC(=O)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H17NO7/c1-23-10-4-2-3-5-11(10)24-6-12(18)17-8-15(13(19)20)7-16(15,9-17)14(21)22/h2-5H,6-9H2,1H3,(H,19,20)(H,21,22)/t15-,16+
InChIKeyXMAGBASKEWXGRK-IYBDPMFKSA-N
MW335.31 g/mol
LogP0.46
Rot. Bonds6

About (1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135113397) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is (1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135113397
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name(1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCOc1ccccc1OCC(=O)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H17NO7/c1-23-10-4-2-3-5-11(10)24-6-12(18)17-8-15(13(19)20)7-16(15,9-17)14(21)22/h2-5H,6-9H2,1H3,(H,19,20)(H,21,22)/t15-,16+
InChIKeyXMAGBASKEWXGRK-IYBDPMFKSA-N
XLogP0.46
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid with MolForge

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Related Compounds

2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050367
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385
1-(2,2-dimethylmorpholin-4-yl)-2-(2-methoxyphenoxy)ethanone
CID 86981388
1-[(3S)-3-ethyl-3-methylpyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 97026017
4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide
CID 2050365
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
2-[2-[2-oxo-2-(4,4,8,8-tetramethyl-2-oxo-1,3,6,2-dioxazaphosphocan-2-ium-6-yl)ethoxy]phenoxy]-1-(4,4,8,8-tetramethyl-2-oxo-1,3,6,2-dioxazaphosphocan-2-ium-6-yl)ethanone
CID 15832283
1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 162633633
(3aS,7aS)-2-[2-(2-methoxyphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628078
2-(4-ethoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108536870
2,2,2-trifluoro-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108533450
2-(2-methoxyphenoxy)-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 113074011

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135113397) is (1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is COc1ccccc1OCC(=O)N1C[C@@]2(C(=O)O)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is XMAGBASKEWXGRK-IYBDPMFKSA-N. The full InChI is InChI=1S/C16H17NO7/c1-23-10-4-2-3-5-11(10)24-6-12(18)17-8-15(13(19)20)7-16(15,9-17)14(21)22/h2-5H,6-9H2,1H3,(H,19,20)(H,21,22)/t15-,16+.
What are the key properties of (1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 335.31 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-(2-methoxyphenoxy)acetyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135113397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).