3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate

C20H20N2O4 — CID 66603910

IUPAC3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate
SMILESCOC(=O)[C@@H](Cc1cc(C)c2[nH]ncc2c1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20N2O4/c1-13-8-15(9-16-11-21-22-18(13)16)10-17(19(23)25-2)20(24)26-12-14-6-4-3-5-7-14/h3-9,11,17H,10,12H2,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyDEPIPNIMJHOTKA-QGZVFWFLSA-N
MW352.39 g/mol
LogP2.95
Rot. Bonds6

About 3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate

3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate (PubChem CID 66603910) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate
PubChem CID66603910
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate
SMILESCOC(=O)[C@@H](Cc1cc(C)c2[nH]ncc2c1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H20N2O4/c1-13-8-15(9-16-11-21-22-18(13)16)10-17(19(23)25-2)20(24)26-12-14-6-4-3-5-7-14/h3-9,11,17H,10,12H2,1-2H3,(H,21,22)/t17-/m1/s1
InChIKeyDEPIPNIMJHOTKA-QGZVFWFLSA-N
XLogP2.95
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
(2S)-2-amino-3-(7-methyl-1H-indazol-5-yl)propanoic acid
CID 155388857
methyl 3-(7-methyl-1H-indazol-5-yl)-2-[(4-oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carbonyl)amino]propanoate
CID 24757744
methyl 2-amino-3-(7-chloro-1H-indazol-5-yl)propanoate
CID 58864314
methyl 2-(5-phenylmethoxy-1H-pyrazol-4-yl)propanoate
CID 69427072
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
methyl 2-benzyl-3-oxobutanoate
CID 10679785
5-O-benzyl 1-O-methyl (2R,4R)-2,4-dibromopentanedioate
CID 125498068
2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973412
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
CID 14861668

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate?
The IUPAC name of 3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate (CID 66603910) is 3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate is COC(=O)[C@@H](Cc1cc(C)c2[nH]ncc2c1)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate?
The InChIKey is DEPIPNIMJHOTKA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-8-15(9-16-11-21-22-18(13)16)10-17(19(23)25-2)20(24)26-12-14-6-4-3-5-7-14/h3-9,11,17H,10,12H2,1-2H3,(H,21,22)/t17-/m1/s1.
What are the key properties of 3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate?
3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate has a molecular weight of 352.39 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl (2R)-2-[(7-methyl-1H-indazol-5-yl)methyl]propanedioate is sourced from PubChem (CID 66603910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).