(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C31H35NO10 — CID 25254534

IUPAC(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCOC(=O)C1=CC[C@H]2CCC1N2C.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C11H17NO2/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;1-3-14-11(13)9-6-4-8-5-7-10(9)12(8)2/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);6,8,10H,3-5,7H2,1-2H3/t15-,16-;8-,10?/m10/s1
InChIKeyMDJXBIBYHKNBNF-AYCHEVDQSA-N
MW581.62 g/mol
LogP3.57
Rot. Bonds9

About (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25254534) has the molecular formula C31H35NO10 and a molecular weight of 581.62 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25254534
Molecular FormulaC31H35NO10
Molecular Weight581.62 g/mol
Exact Mass581.23
IUPAC Name(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCOC(=O)C1=CC[C@H]2CCC1N2C.Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C11H17NO2/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;1-3-14-11(13)9-6-4-8-5-7-10(9)12(8)2/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);6,8,10H,3-5,7H2,1-2H3/t15-,16-;8-,10?/m10/s1
InChIKeyMDJXBIBYHKNBNF-AYCHEVDQSA-N
XLogP3.57
TPSA156.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 53.57
H-Bond Donors ≤ 52
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;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 139024699
2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
CID 169173858
(2R,3S)-4-(3-ethoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126382616
(2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid
CID 13457866
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
(2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate
CID 58295101
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine
CID 69400823
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10146742
3-methoxy-2-(4-methylbenzoyl)oxy-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 166991014
(3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
CID 170172706
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25254534) is (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is CCOC(=O)C1=CC[C@H]2CCC1N2C.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;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is MDJXBIBYHKNBNF-AYCHEVDQSA-N. The full InChI is InChI=1S/C20H18O8.C11H17NO2/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;1-3-14-11(13)9-6-4-8-5-7-10(9)12(8)2/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);6,8,10H,3-5,7H2,1-2H3/t15-,16-;8-,10?/m10/s1.
What are the key properties of (2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 581.62 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 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;ethyl (5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25254534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).