(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C29H33NO10 — CID 46940718

IUPAC(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1NC[C@@H]2[C@H]1C2(C)C.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C9H15NO2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-9(2)5-4-10-7(6(5)9)8(11)12-3/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);5-7,10H,4H2,1-3H3/t15-,16-;5-,6-,7-/m11/s1
InChIKeyZCWNEOMYLIMELB-IVFLLXPBSA-N
MW555.58 g/mol
LogP2.63
Rot. Bonds8

About (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 46940718) has the molecular formula C29H33NO10 and a molecular weight of 555.58 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID46940718
Molecular FormulaC29H33NO10
Molecular Weight555.58 g/mol
Exact Mass555.21
IUPAC Name(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1NC[C@@H]2[C@H]1C2(C)C.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C9H15NO2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-9(2)5-4-10-7(6(5)9)8(11)12-3/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);5-7,10H,4H2,1-3H3/t15-,16-;5-,6-,7-/m11/s1
InChIKeyZCWNEOMYLIMELB-IVFLLXPBSA-N
XLogP2.63
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate
CID 139192229
(1R,2S,5S)-methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (2S,3S)-2,3-bis(4-methylbenzoyloxy)succinate
CID 25111206
Methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (2S,3S)-2,3-bis(benzoyloxy)succinate
CID 46940042
(R)-3-(tert-Butoxymethyl)piperazin-2-one (2R,3R)-2,3-bis((4-methylbenzoyl)oxy)succinate
CID 66660501
2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate
CID 67361592
(2R,3S)-2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 67952246
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid
CID 68585829
(2S,3S)-2,3-dibenzoyloxybutanedioic acid;6-methylpiperidine-3-carboxylic acid
CID 68588248
(2R,3S)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 68629022
(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 68630761
(2S,3S)-2,3-dibenzoyloxybutanedioic acid;[(3R,4R)-3-methylpiperidin-4-yl] acetate
CID 70026206
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] acetate
CID 70026341

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 46940718) is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@@H]1NC[C@@H]2[C@H]1C2(C)C.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is ZCWNEOMYLIMELB-IVFLLXPBSA-N. The full InChI is InChI=1S/C20H18O8.C9H15NO2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-9(2)5-4-10-7(6(5)9)8(11)12-3/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);5-7,10H,4H2,1-3H3/t15-,16-;5-,6-,7-/m11/s1.
What are the key properties of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 555.58 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;methyl (1S,2R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 46940718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).