(2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid

C7H10FNO3 — CID 57315166

IUPAC(2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CC(F)C[C@H]1C(=O)O
InChIInChI=1S/C7H10FNO3/c1-4(10)9-3-5(8)2-6(9)7(11)12/h5-6H,2-3H2,1H3,(H,11,12)/t5?,6-/m0/s1
InChIKeyHDIWYDAOZBOJPA-GDVGLLTNSA-N
MW175.16 g/mol
LogP0.03
Rot. Bonds1

About (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid

(2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 57315166) has the molecular formula C7H10FNO3 and a molecular weight of 175.16 g/mol. Its IUPAC name is (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID57315166
Molecular FormulaC7H10FNO3
Molecular Weight175.16 g/mol
Exact Mass175.06
IUPAC Name(2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid
SMILESCC(=O)N1CC(F)C[C@H]1C(=O)O
InChIInChI=1S/C7H10FNO3/c1-4(10)9-3-5(8)2-6(9)7(11)12/h5-6H,2-3H2,1H3,(H,11,12)/t5?,6-/m0/s1
InChIKeyHDIWYDAOZBOJPA-GDVGLLTNSA-N
XLogP0.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2R,4S)-1-acetyl-4-fluoropyrrolidine-2-carboxylate
CID 68783726
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
(2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 134284993
(2S,4R)-1-(1-chlorocyclopropanecarbonyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 172543464
(2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68785301
(2S,4R)-1-acetyl-4-propoxypyrrolidine-2-carboxylic acid
CID 12849539
(2S,4S)-1-acetyl-4-hydroxypiperidine-2-carboxylic acid
CID 178194554
cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53251305
(2R,4R)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 71256287
(2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 71625064
(2S,4R)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-[2-(2-methoxyethoxy)ethoxy]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 171746200
1-(1-acetyl-4-hydroxypyrrolidin-2-yl)ethanone
CID 20687038

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid (CID 57315166) is (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid is CC(=O)N1CC(F)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is HDIWYDAOZBOJPA-GDVGLLTNSA-N. The full InChI is InChI=1S/C7H10FNO3/c1-4(10)9-3-5(8)2-6(9)7(11)12/h5-6H,2-3H2,1H3,(H,11,12)/t5?,6-/m0/s1.
What are the key properties of (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid?
(2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 175.16 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57315166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).