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

C22H33NO7 — CID 69014832

IUPAC2,3-dihydroxybutanedioic acid;(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidine
SMILESO=C(O)C(O)C(O)C(=O)O.c1ccc(COCC2CCC([C@H]3CCCN3)CC2)cc1
InChIInChI=1S/C18H27NO.C4H6O6/c1-2-5-15(6-3-1)13-20-14-16-8-10-17(11-9-16)18-7-4-12-19-18;5-1(3(7)8)2(6)4(9)10/h1-3,5-6,16-19H,4,7-14H2;1-2,5-6H,(H,7,8)(H,9,10)/t16?,17?,18-;/m1./s1
InChIKeyOSOJUQSCUZRXMU-QSKWFWJOSA-N
MW423.51 g/mol
LogP1.64
Rot. Bonds8

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

2,3-dihydroxybutanedioic acid;(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidine (PubChem CID 69014832) has the molecular formula C22H33NO7 and a molecular weight of 423.51 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidine
PubChem CID69014832
Molecular FormulaC22H33NO7
Molecular Weight423.51 g/mol
Exact Mass423.23
IUPAC Name2,3-dihydroxybutanedioic acid;(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidine
SMILESO=C(O)C(O)C(O)C(=O)O.c1ccc(COCC2CCC([C@H]3CCCN3)CC2)cc1
InChIInChI=1S/C18H27NO.C4H6O6/c1-2-5-15(6-3-1)13-20-14-16-8-10-17(11-9-16)18-7-4-12-19-18;5-1(3(7)8)2(6)4(9)10/h1-3,5-6,16-19H,4,7-14H2;1-2,5-6H,(H,7,8)(H,9,10)/t16?,17?,18-;/m1./s1
InChIKeyOSOJUQSCUZRXMU-QSKWFWJOSA-N
XLogP1.64
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidine (CID 69014832) is 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidine is O=C(O)C(O)C(O)C(=O)O.c1ccc(COCC2CCC([C@H]3CCCN3)CC2)cc1.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidine?
The InChIKey is OSOJUQSCUZRXMU-QSKWFWJOSA-N. The full InChI is InChI=1S/C18H27NO.C4H6O6/c1-2-5-15(6-3-1)13-20-14-16-8-10-17(11-9-16)18-7-4-12-19-18;5-1(3(7)8)2(6)4(9)10/h1-3,5-6,16-19H,4,7-14H2;1-2,5-6H,(H,7,8)(H,9,10)/t16?,17?,18-;/m1./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidine?
2,3-dihydroxybutanedioic acid;(2R)-2-[4-(phenylmethoxymethyl)cyclohexyl]pyrrolidine has a molecular weight of 423.51 g/mol, XLogP of 1.64, 8 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-(phenylmethoxymethyl)cyclohexyl]pyrrolidine is sourced from PubChem (CID 69014832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).