(2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid

C16H16F2N2O5 — CID 125152682

IUPAC(2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)[C@@H]2CCN(c3cc(F)cc(F)c3)C2=O)CCO1
InChIInChI=1S/C16H16F2N2O5/c17-9-5-10(18)7-11(6-9)20-2-1-12(15(20)22)14(21)19-3-4-25-13(8-19)16(23)24/h5-7,12-13H,1-4,8H2,(H,23,24)/t12-,13+/m0/s1
InChIKeyPVHTYQVFJDJRRD-QWHCGFSZSA-N
MW354.31 g/mol
LogP0.63
Rot. Bonds3

About (2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid

(2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid (PubChem CID 125152682) has the molecular formula C16H16F2N2O5 and a molecular weight of 354.31 g/mol. Its IUPAC name is (2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
PubChem CID125152682
Molecular FormulaC16H16F2N2O5
Molecular Weight354.31 g/mol
Exact Mass354.10
IUPAC Name(2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)[C@@H]2CCN(c3cc(F)cc(F)c3)C2=O)CCO1
InChIInChI=1S/C16H16F2N2O5/c17-9-5-10(18)7-11(6-9)20-2-1-12(15(20)22)14(21)19-3-4-25-13(8-19)16(23)24/h5-7,12-13H,1-4,8H2,(H,23,24)/t12-,13+/m0/s1
InChIKeyPVHTYQVFJDJRRD-QWHCGFSZSA-N
XLogP0.63
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one
CID 125147070
(3S)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one
CID 124807559
1-[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119353711
(3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703381
1-[1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354042
(3R)-1-(3,5-difluorophenyl)-3-hydroxypyrrolidin-2-one
CID 59593460
(2S)-4-(3-fluorophenyl)morpholine-2-carboxylic acid
CID 95804351
4-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)morpholine-2-carboxylic acid
CID 66394346
(3R)-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 40649107
4-[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
CID 126794386
(2R)-4-[2-(2,4-difluorophenoxy)acetyl]morpholine-2-carboxylic acid
CID 129366670
4-(5-oxopyrrolidine-3-carbonyl)morpholine-2-carboxylic acid
CID 81450416

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid?
The IUPAC name of (2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid (CID 125152682) is (2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid is O=C(O)[C@H]1CN(C(=O)[C@@H]2CCN(c3cc(F)cc(F)c3)C2=O)CCO1.
What is the InChIKey of (2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid?
The InChIKey is PVHTYQVFJDJRRD-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H16F2N2O5/c17-9-5-10(18)7-11(6-9)20-2-1-12(15(20)22)14(21)19-3-4-25-13(8-19)16(23)24/h5-7,12-13H,1-4,8H2,(H,23,24)/t12-,13+/m0/s1.
What are the key properties of (2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid?
(2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid has a molecular weight of 354.31 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(3S)-1-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 125152682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).