N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid

C20H30F2N2O6 — CID 69004266

IUPACN-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid
SMILESCC(C)CN(Cc1ccc(F)cc1F)C[C@H]1CCNC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H24F2N2.C4H6O6/c1-12(2)9-20(10-13-5-6-19-8-13)11-14-3-4-15(17)7-16(14)18;5-1(3(7)8)2(6)4(9)10/h3-4,7,12-13,19H,5-6,8-11H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-;/m0./s1
InChIKeyNOUFMRJNCAYPBU-ZOWNYOTGSA-N
MW432.46 g/mol
LogP0.91
Rot. Bonds9

About N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid

N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid (PubChem CID 69004266) has the molecular formula C20H30F2N2O6 and a molecular weight of 432.46 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid
PubChem CID69004266
Molecular FormulaC20H30F2N2O6
Molecular Weight432.46 g/mol
Exact Mass432.21
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid
SMILESCC(C)CN(Cc1ccc(F)cc1F)C[C@H]1CCNC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H24F2N2.C4H6O6/c1-12(2)9-20(10-13-5-6-19-8-13)11-14-3-4-15(17)7-16(14)18;5-1(3(7)8)2(6)4(9)10/h3-4,7,12-13,19H,5-6,8-11H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-;/m0./s1
InChIKeyNOUFMRJNCAYPBU-ZOWNYOTGSA-N
XLogP0.91
TPSA130.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid (CID 69004266) is N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid is CC(C)CN(Cc1ccc(F)cc1F)C[C@H]1CCNC1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid?
The InChIKey is NOUFMRJNCAYPBU-ZOWNYOTGSA-N. The full InChI is InChI=1S/C16H24F2N2.C4H6O6/c1-12(2)9-20(10-13-5-6-19-8-13)11-14-3-4-15(17)7-16(14)18;5-1(3(7)8)2(6)4(9)10/h3-4,7,12-13,19H,5-6,8-11H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-;/m0./s1.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid?
N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid has a molecular weight of 432.46 g/mol, XLogP of 0.91, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-2-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]propan-1-amine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 69004266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).