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

C20H29FN2O7 — CID 69068331

IUPAC2,3-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(O)C(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-;/m0./s1
InChIKeyFEWARFRLBRAIRR-NTISSMGPSA-N
MW428.46 g/mol
LogP0.05
Rot. Bonds7

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

2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine (PubChem CID 69068331) has the molecular formula C20H29FN2O7 and a molecular weight of 428.46 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine
PubChem CID69068331
Molecular FormulaC20H29FN2O7
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC Name2,3-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(O)C(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-;/m0./s1
InChIKeyFEWARFRLBRAIRR-NTISSMGPSA-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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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine (CID 69068331) is 2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
The canonical SMILES for 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(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
The InChIKey is FEWARFRLBRAIRR-NTISSMGPSA-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-;/m0./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine?
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 2,3-dihydroxybutanedioic acid;(3S)-N-[(4-fluorophenyl)methyl]-N-(oxan-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 69068331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).