(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine

C20H29FN2O7 — CID 69068332

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
SMILESFc1ccc(CN(C2CCOCC2)[C@H]2CCNC2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C16H23FN2O.C4H6O6/c17-14-3-1-13(2-4-14)12-19(16-5-8-18-11-16)15-6-9-20-10-7-15;5-1(3(7)8)2(6)4(9)10/h1-4,15-16,18H,5-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m01/s1
InChIKeyFEWARFRLBRAIRR-RAUFAAFNSA-N
MW428.46 g/mol
LogP0.05
Rot. Bonds7

About (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine

(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine (PubChem CID 69068332) has the molecular formula C20H29FN2O7 and a molecular weight of 428.46 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
PubChem CID69068332
Molecular FormulaC20H29FN2O7
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
SMILESFc1ccc(CN(C2CCOCC2)[C@H]2CCNC2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C16H23FN2O.C4H6O6/c17-14-3-1-13(2-4-14)12-19(16-5-8-18-11-16)15-6-9-20-10-7-15;5-1(3(7)8)2(6)4(9)10/h1-4,15-16,18H,5-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m01/s1
InChIKeyFEWARFRLBRAIRR-RAUFAAFNSA-N
XLogP0.05
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
CID 69068331
(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 69064329
(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-oxolan-3-yl]pyrrolidin-3-amine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 69062092
(3S)-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopentylpyrrolidin-3-amine;(2S,3S)-2,3-dihydroxybutanedioic acid
CID 69068779
(3S)-N-cyclopentyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69062108
2,3-dihydroxybutanedioic acid;N-[1-(1,3-dioxan-5-yl)piperidin-4-yl]-2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 10460861
(3R)-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-4-yl)piperidin-3-amine
CID 11417083
(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-propylpyrrolidin-3-amine
CID 69067470
4-[(4-fluorophenyl)methyl-(oxan-4-yl)sulfamoyl]benzoic acid
CID 167922314
2,3-dihydroxybutanedioic acid;[(3R,4S)-4-(4-fluorophenyl)piperidin-3-yl]methanol
CID 70299524
(3R)-N-benzyl-N-cyclopropylpiperidin-3-amine
CID 66569431
(3S)-N-(cyclopropylmethyl)-N-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-amine;2,3-dihydroxybutanedioic acid
CID 69063793

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine (CID 69068332) is (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine is Fc1ccc(CN(C2CCOCC2)[C@H]2CCNC2)cc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
The InChIKey is FEWARFRLBRAIRR-RAUFAAFNSA-N. The full InChI is InChI=1S/C16H23FN2O.C4H6O6/c17-14-3-1-13(2-4-14)12-19(16-5-8-18-11-16)15-6-9-20-10-7-15;5-1(3(7)8)2(6)4(9)10/h1-4,15-16,18H,5-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m01/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
(2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine has a molecular weight of 428.46 g/mol, XLogP of 0.05, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 69068332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).