2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate

C29H35NO10 — CID 67361592

IUPAC2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate
SMILESC[C@H]1CNCC[C@@H]1OC(=O)C(C)(C)C.O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C11H21NO2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-8-7-12-6-5-9(8)14-10(13)11(2,3)4/h1-10,13-14H,(H,19,20)(H,21,22);8-9,12H,5-7H2,1-4H3/t;8-,9-/m.0/s1
InChIKeyGVBHBMVINXNKMO-LGIJPLARSA-N
MW557.60 g/mol
LogP3.18
Rot. Bonds8

About 2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate

2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate (PubChem CID 67361592) has the molecular formula C29H35NO10 and a molecular weight of 557.60 g/mol. Its IUPAC name is 2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate
PubChem CID67361592
Molecular FormulaC29H35NO10
Molecular Weight557.60 g/mol
Exact Mass557.23
IUPAC Name2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate
SMILESC[C@H]1CNCC[C@@H]1OC(=O)C(C)(C)C.O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C11H21NO2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-8-7-12-6-5-9(8)14-10(13)11(2,3)4/h1-10,13-14H,(H,19,20)(H,21,22);8-9,12H,5-7H2,1-4H3/t;8-,9-/m.0/s1
InChIKeyGVBHBMVINXNKMO-LGIJPLARSA-N
XLogP3.18
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 2787253
CID 2787253
CID 3039910
CID 3039910
CID 3039916
CID 3039916
CID 3039922
CID 3039922
CID 3039928
CID 3039928
CID 134330792
CID 134330792
CID 139063761
CID 139063761
CID 139083245
CID 139083245
CID 139090129
CID 139090129
CID 139192229
CID 139192229
CID 131668136
CID 131668136
CID 299819
CID 299819

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of 2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate (CID 67361592) is 2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for 2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for 2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate is C[C@H]1CNCC[C@@H]1OC(=O)C(C)(C)C.O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate?
The InChIKey is GVBHBMVINXNKMO-LGIJPLARSA-N. The full InChI is InChI=1S/C18H14O8.C11H21NO2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-8-7-12-6-5-9(8)14-10(13)11(2,3)4/h1-10,13-14H,(H,19,20)(H,21,22);8-9,12H,5-7H2,1-4H3/t;8-,9-/m.0/s1.
What are the key properties of 2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate?
2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate has a molecular weight of 557.60 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyloxybutanedioic acid;[(3S,4S)-3-methylpiperidin-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 67361592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).