(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine

C30H32N2O8 — CID 11957647

IUPAC(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine
SMILESCN1CCC[C@@H]1c1cccnc1.Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C10H14N2/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;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2,4,6,8,10H,3,5,7H2,1H3/t15-,16+;10-/m.1/s1
InChIKeyGEGPCGHEPLKDLY-DRHSTVBOSA-N
MW548.59 g/mol
LogP4.07
Rot. Bonds8

About (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine

(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine (PubChem CID 11957647) has the molecular formula C30H32N2O8 and a molecular weight of 548.59 g/mol. Its IUPAC name is (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine
PubChem CID11957647
Molecular FormulaC30H32N2O8
Molecular Weight548.59 g/mol
Exact Mass548.22
IUPAC Name(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine
SMILESCN1CCC[C@@H]1c1cccnc1.Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8.C10H14N2/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;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2,4,6,8,10H,3,5,7H2,1H3/t15-,16+;10-/m.1/s1
InChIKeyGEGPCGHEPLKDLY-DRHSTVBOSA-N
XLogP4.07
TPSA143.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine?
The IUPAC name of (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine (CID 11957647) is (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine.
What is the SMILES notation for (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine?
The canonical SMILES for (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine is CN1CCC[C@@H]1c1cccnc1.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,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine?
The InChIKey is GEGPCGHEPLKDLY-DRHSTVBOSA-N. The full InChI is InChI=1S/C20H18O8.C10H14N2/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;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2,4,6,8,10H,3,5,7H2,1H3/t15-,16+;10-/m.1/s1.
What are the key properties of (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine?
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine has a molecular weight of 548.59 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 11957647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).