2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid

C18H20F2N2O5 — CID 125150470

IUPAC2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)[C@H]1CC(=O)N(c2cc(F)cc(F)c2)C1)C1CCOCC1
InChIInChI=1S/C18H20F2N2O5/c19-12-6-13(20)8-15(7-12)21-9-11(5-16(21)23)18(26)22(10-17(24)25)14-1-3-27-4-2-14/h6-8,11,14H,1-5,9-10H2,(H,24,25)/t11-/m0/s1
InChIKeyDNCYEYFKVWFFGO-NSHDSACASA-N
MW382.36 g/mol
LogP1.41
Rot. Bonds5

About 2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid

2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid (PubChem CID 125150470) has the molecular formula C18H20F2N2O5 and a molecular weight of 382.36 g/mol. Its IUPAC name is 2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid
PubChem CID125150470
Molecular FormulaC18H20F2N2O5
Molecular Weight382.36 g/mol
Exact Mass382.13
IUPAC Name2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)[C@H]1CC(=O)N(c2cc(F)cc(F)c2)C1)C1CCOCC1
InChIInChI=1S/C18H20F2N2O5/c19-12-6-13(20)8-15(7-12)21-9-11(5-16(21)23)18(26)22(10-17(24)25)14-1-3-27-4-2-14/h6-8,11,14H,1-5,9-10H2,(H,24,25)/t11-/m0/s1
InChIKeyDNCYEYFKVWFFGO-NSHDSACASA-N
XLogP1.41
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid with MolForge

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Related Compounds

1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-N-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 90607382
2-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]-cyclopropylamino]acetic acid
CID 119194539
2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid
CID 119211110
1-(4-chlorophenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 90554784
1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 71796119
2-[cyclopropyl-(1-cyclopropyl-5-oxopyrrolidine-3-carbonyl)amino]acetic acid
CID 54946145
3-[[(3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 129353558
1-(3,5-difluorophenyl)-N-methyl-5-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]pyrrolidine-3-carboxamide
CID 55997845
(3S)-N-(4-cyanooxan-4-yl)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124563530
2-[[(3S)-1-cyclopentyl-5-oxopyrrolidine-3-carbonyl]-cyclopropylamino]acetic acid
CID 129365611
1-(3-bromophenyl)-N-(oxan-4-yl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
CID 90610938
4-[1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid
CID 119216244

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid (CID 125150470) is 2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid is O=C(O)CN(C(=O)[C@H]1CC(=O)N(c2cc(F)cc(F)c2)C1)C1CCOCC1.
What is the InChIKey of 2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid?
The InChIKey is DNCYEYFKVWFFGO-NSHDSACASA-N. The full InChI is InChI=1S/C18H20F2N2O5/c19-12-6-13(20)8-15(7-12)21-9-11(5-16(21)23)18(26)22(10-17(24)25)14-1-3-27-4-2-14/h6-8,11,14H,1-5,9-10H2,(H,24,25)/t11-/m0/s1.
What are the key properties of 2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid?
2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid has a molecular weight of 382.36 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-(3,5-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 125150470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).