4,4-difluoro-2-(morpholine-4-carbonyl)-5-(1H-pyrrol-2-yl)pentanoic acid

C14H18F2N2O4 — CID 91462616

IUPAC4,4-difluoro-2-(morpholine-4-carbonyl)-5-(1H-pyrrol-2-yl)pentanoic acid
SMILESO=C(O)C(CC(F)(F)Cc1ccc[nH]1)C(=O)N1CCOCC1
InChIInChI=1S/C14H18F2N2O4/c15-14(16,8-10-2-1-3-17-10)9-11(13(20)21)12(19)18-4-6-22-7-5-18/h1-3,11,17H,4-9H2,(H,20,21)
InChIKeyNZSXHMSGOSGXGG-UHFFFAOYSA-N
MW316.30 g/mol
LogP1.14
Rot. Bonds6

About 4,4-difluoro-2-(morpholine-4-carbonyl)-5-(1H-pyrrol-2-yl)pentanoic acid

4,4-difluoro-2-(morpholine-4-carbonyl)-5-(1H-pyrrol-2-yl)pentanoic acid (PubChem CID 91462616) has the molecular formula C14H18F2N2O4 and a molecular weight of 316.30 g/mol. Its IUPAC name is 4,4-difluoro-2-(morpholine-4-carbonyl)-5-(1H-pyrrol-2-yl)pentanoic acid.

Molecular Properties

Compound Name4,4-difluoro-2-(morpholine-4-carbonyl)-5-(1H-pyrrol-2-yl)pentanoic acid
PubChem CID91462616
Molecular FormulaC14H18F2N2O4
Molecular Weight316.30 g/mol
Exact Mass316.12
IUPAC Name4,4-difluoro-2-(morpholine-4-carbonyl)-5-(1H-pyrrol-2-yl)pentanoic acid
SMILESO=C(O)C(CC(F)(F)Cc1ccc[nH]1)C(=O)N1CCOCC1
InChIInChI=1S/C14H18F2N2O4/c15-14(16,8-10-2-1-3-17-10)9-11(13(20)21)12(19)18-4-6-22-7-5-18/h1-3,11,17H,4-9H2,(H,20,21)
InChIKeyNZSXHMSGOSGXGG-UHFFFAOYSA-N
XLogP1.14
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid
CID 102537714
[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]azanium
CID 40562536
(2S)-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanoic acid
CID 91162995
1,2-dimorpholin-4-yl-2-phenylethanone
CID 657415
1-morpholin-4-yl-2-(1H-pyrrol-2-yl)ethane-1,2-dione
CID 130012394
2-(2-morpholin-4-ylethylamino)-2-(1H-pyrrol-2-yl)acetic acid
CID 84748088
3-(1H-pyrrol-2-ylmethyl)-1,3-oxazolidine
CID 139266830
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
1,2-dimorpholin-4-yl-2-phenylethanone;hydrochloride
CID 6603248
2-anilino-N-(1-morpholin-4-yl-1-oxopropan-2-yl)acetamide
CID 115673259
2-amino-1-morpholin-4-yl-2-phenylethanone
CID 24701957
N-[(2S)-3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
CID 6724167

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-(morpholine-4-carbonyl)-5-(1H-pyrrol-2-yl)pentanoic acid?
The IUPAC name of 4,4-difluoro-2-(morpholine-4-carbonyl)-5-(1H-pyrrol-2-yl)pentanoic acid (CID 91462616) is 4,4-difluoro-2-(morpholine-4-carbonyl)-5-(1H-pyrrol-2-yl)pentanoic acid.
What is the SMILES notation for 4,4-difluoro-2-(morpholine-4-carbonyl)-5-(1H-pyrrol-2-yl)pentanoic acid?
The canonical SMILES for 4,4-difluoro-2-(morpholine-4-carbonyl)-5-(1H-pyrrol-2-yl)pentanoic acid is O=C(O)C(CC(F)(F)Cc1ccc[nH]1)C(=O)N1CCOCC1.
What is the InChIKey of 4,4-difluoro-2-(morpholine-4-carbonyl)-5-(1H-pyrrol-2-yl)pentanoic acid?
The InChIKey is NZSXHMSGOSGXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O4/c15-14(16,8-10-2-1-3-17-10)9-11(13(20)21)12(19)18-4-6-22-7-5-18/h1-3,11,17H,4-9H2,(H,20,21).
What are the key properties of 4,4-difluoro-2-(morpholine-4-carbonyl)-5-(1H-pyrrol-2-yl)pentanoic acid?
4,4-difluoro-2-(morpholine-4-carbonyl)-5-(1H-pyrrol-2-yl)pentanoic acid has a molecular weight of 316.30 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-(morpholine-4-carbonyl)-5-(1H-pyrrol-2-yl)pentanoic acid is sourced from PubChem (CID 91462616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).