(3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid

C16H17FN2O5 — CID 125152657

IUPAC(3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)c1cc(N2CCCC2=O)ccc1F
InChIInChI=1S/C16H17FN2O5/c17-12-4-3-10(18-5-1-2-14(18)20)8-11(12)15(21)19-6-7-24-9-13(19)16(22)23/h3-4,8,13H,1-2,5-7,9H2,(H,22,23)/t13-/m0/s1
InChIKeyPTIHIYZFKNZWAC-ZDUSSCGKSA-N
MW336.32 g/mol
LogP0.88
Rot. Bonds3

About (3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid

(3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid (PubChem CID 125152657) has the molecular formula C16H17FN2O5 and a molecular weight of 336.32 g/mol. Its IUPAC name is (3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid
PubChem CID125152657
Molecular FormulaC16H17FN2O5
Molecular Weight336.32 g/mol
Exact Mass336.11
IUPAC Name(3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)c1cc(N2CCCC2=O)ccc1F
InChIInChI=1S/C16H17FN2O5/c17-12-4-3-10(18-5-1-2-14(18)20)8-11(12)15(21)19-6-7-24-9-13(19)16(22)23/h3-4,8,13H,1-2,5-7,9H2,(H,22,23)/t13-/m0/s1
InChIKeyPTIHIYZFKNZWAC-ZDUSSCGKSA-N
XLogP0.88
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(2S,4R)-4-amino-2-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
CID 124694483
1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
CID 124590598
(3R)-4-(4-fluoro-3-methylbenzoyl)morpholine-3-carboxylic acid
CID 124513507
(3S)-4-[2-(3,4-difluorophenyl)acetyl]morpholine-3-carboxylic acid
CID 124517346
1-[3-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
CID 96513226
4-[4-(3,4-difluorophenoxy)benzoyl]morpholine-3-carboxylic acid
CID 119215971
1-[4-fluoro-3-[4-(2-methylbutan-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 138005284
4-(2-fluoro-6-hydroxybenzoyl)morpholine-3-carboxylic acid
CID 107013662
4-(2-fluoro-5-sulfanylbenzoyl)-N-methylmorpholine-3-carboxamide
CID 107034027
(3S)-4-[4-(2-oxoimidazolidin-1-yl)benzoyl]morpholine-3-carboxylic acid
CID 125133029
4-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]morpholine-3-carboxylic acid
CID 119216827
4-[3,5-bis(trifluoromethyl)benzoyl]morpholine-3-carboxylic acid
CID 119216480

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid (CID 125152657) is (3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid is O=C(O)[C@@H]1COCCN1C(=O)c1cc(N2CCCC2=O)ccc1F.
What is the InChIKey of (3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid?
The InChIKey is PTIHIYZFKNZWAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17FN2O5/c17-12-4-3-10(18-5-1-2-14(18)20)8-11(12)15(21)19-6-7-24-9-13(19)16(22)23/h3-4,8,13H,1-2,5-7,9H2,(H,22,23)/t13-/m0/s1.
What are the key properties of (3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid?
(3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid has a molecular weight of 336.32 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125152657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).