2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol

C16H22FNO7 — CID 70299524

IUPAC2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol
SMILESO=C(O)C(O)C(O)C(=O)O.OC[C@H]1CNCC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C12H16FNO.C4H6O6/c13-11-3-1-9(2-4-11)12-5-6-14-7-10(12)8-15;5-1(3(7)8)2(6)4(9)10/h1-4,10,12,14-15H,5-8H2;1-2,5-6H,(H,7,8)(H,9,10)/t10-,12-;/m1./s1
InChIKeyKIKARKRKNBDGFV-MHDYBILJSA-N
MW359.35 g/mol
LogP-0.61
Rot. Bonds5

About 2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol

2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol (PubChem CID 70299524) has the molecular formula C16H22FNO7 and a molecular weight of 359.35 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol
PubChem CID70299524
Molecular FormulaC16H22FNO7
Molecular Weight359.35 g/mol
Exact Mass359.14
IUPAC Name2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol
SMILESO=C(O)C(O)C(O)C(=O)O.OC[C@H]1CNCC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C12H16FNO.C4H6O6/c13-11-3-1-9(2-4-11)12-5-6-14-7-10(12)8-15;5-1(3(7)8)2(6)4(9)10/h1-4,10,12,14-15H,5-8H2;1-2,5-6H,(H,7,8)(H,9,10)/t10-,12-;/m1./s1
InChIKeyKIKARKRKNBDGFV-MHDYBILJSA-N
XLogP-0.61
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 5-0.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol?
The IUPAC name of 2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol (CID 70299524) is 2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol is O=C(O)C(O)C(O)C(=O)O.OC[C@H]1CNCC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol?
The InChIKey is KIKARKRKNBDGFV-MHDYBILJSA-N. The full InChI is InChI=1S/C12H16FNO.C4H6O6/c13-11-3-1-9(2-4-11)12-5-6-14-7-10(12)8-15;5-1(3(7)8)2(6)4(9)10/h1-4,10,12,14-15H,5-8H2;1-2,5-6H,(H,7,8)(H,9,10)/t10-,12-;/m1./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol?
2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol has a molecular weight of 359.35 g/mol, XLogP of -0.61, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol is sourced from PubChem (CID 70299524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).