1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid

C19H26F2N2O3 — CID 171519874

IUPAC1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid
SMILESC=C(C)NC(C(=O)O)C(C)C.O=C1CCCN1Cc1cccc(F)c1F
InChIInChI=1S/C11H11F2NO.C8H15NO2/c12-9-4-1-3-8(11(9)13)7-14-6-2-5-10(14)15;1-5(2)7(8(10)11)9-6(3)4/h1,3-4H,2,5-7H2;5,7,9H,3H2,1-2,4H3,(H,10,11)
InChIKeyBGEUDZZZNHLIEX-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.31
Rot. Bonds6

About 1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid

1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid (PubChem CID 171519874) has the molecular formula C19H26F2N2O3 and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid
PubChem CID171519874
Molecular FormulaC19H26F2N2O3
Molecular Weight368.42 g/mol
Exact Mass368.19
IUPAC Name1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid
SMILESC=C(C)NC(C(=O)O)C(C)C.O=C1CCCN1Cc1cccc(F)c1F
InChIInChI=1S/C11H11F2NO.C8H15NO2/c12-9-4-1-3-8(11(9)13)7-14-6-2-5-10(14)15;1-5(2)7(8(10)11)9-6(3)4/h1,3-4H,2,5-7H2;5,7,9H,3H2,1-2,4H3,(H,10,11)
InChIKeyBGEUDZZZNHLIEX-UHFFFAOYSA-N
XLogP3.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid (CID 171519874) is 1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid is C=C(C)NC(C(=O)O)C(C)C.O=C1CCCN1Cc1cccc(F)c1F.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid?
The InChIKey is BGEUDZZZNHLIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO.C8H15NO2/c12-9-4-1-3-8(11(9)13)7-14-6-2-5-10(14)15;1-5(2)7(8(10)11)9-6(3)4/h1,3-4H,2,5-7H2;5,7,9H,3H2,1-2,4H3,(H,10,11).
What are the key properties of 1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid?
1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid has a molecular weight of 368.42 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;3-methyl-2-(prop-1-en-2-ylamino)butanoic acid is sourced from PubChem (CID 171519874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).