2,3-dihydroxybutanedioic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine

C23H35NO7 — CID 68946221

IUPAC2,3-dihydroxybutanedioic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine
SMILESO=C(O)C(O)C(O)C(=O)O.c1ccc(COCCC2CCC([C@H]3CCCN3)CC2)cc1
InChIInChI=1S/C19H29NO.C4H6O6/c1-2-5-17(6-3-1)15-21-14-12-16-8-10-18(11-9-16)19-7-4-13-20-19;5-1(3(7)8)2(6)4(9)10/h1-3,5-6,16,18-20H,4,7-15H2;1-2,5-6H,(H,7,8)(H,9,10)/t16?,18?,19-;/m1./s1
InChIKeyPRIFVAIYDBNTDI-PTQFTOPWSA-N
MW437.53 g/mol
LogP2.03
Rot. Bonds9

About 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine

2,3-dihydroxybutanedioic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine (PubChem CID 68946221) has the molecular formula C23H35NO7 and a molecular weight of 437.53 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine
PubChem CID68946221
Molecular FormulaC23H35NO7
Molecular Weight437.53 g/mol
Exact Mass437.24
IUPAC Name2,3-dihydroxybutanedioic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine
SMILESO=C(O)C(O)C(O)C(=O)O.c1ccc(COCCC2CCC([C@H]3CCCN3)CC2)cc1
InChIInChI=1S/C19H29NO.C4H6O6/c1-2-5-17(6-3-1)15-21-14-12-16-8-10-18(11-9-16)19-7-4-13-20-19;5-1(3(7)8)2(6)4(9)10/h1-3,5-6,16,18-20H,4,7-15H2;1-2,5-6H,(H,7,8)(H,9,10)/t16?,18?,19-;/m1./s1
InChIKeyPRIFVAIYDBNTDI-PTQFTOPWSA-N
XLogP2.03
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine (CID 68946221) is 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine is O=C(O)C(O)C(O)C(=O)O.c1ccc(COCCC2CCC([C@H]3CCCN3)CC2)cc1.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine?
The InChIKey is PRIFVAIYDBNTDI-PTQFTOPWSA-N. The full InChI is InChI=1S/C19H29NO.C4H6O6/c1-2-5-17(6-3-1)15-21-14-12-16-8-10-18(11-9-16)19-7-4-13-20-19;5-1(3(7)8)2(6)4(9)10/h1-3,5-6,16,18-20H,4,7-15H2;1-2,5-6H,(H,7,8)(H,9,10)/t16?,18?,19-;/m1./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine?
2,3-dihydroxybutanedioic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine has a molecular weight of 437.53 g/mol, XLogP of 2.03, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(2-phenylmethoxyethyl)cyclohexyl]pyrrolidine is sourced from PubChem (CID 68946221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).