(2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid

C11H16FNO5 — CID 134284993

IUPAC(2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C(=O)N1C[C@H](F)C[C@H]1C(=O)O
InChIInChI=1S/C11H16FNO5/c1-11(2,3)18-10(17)8(14)13-5-6(12)4-7(13)9(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)/t6-,7+/m1/s1
InChIKeyCHYMSTOABGKDIQ-RQJHMYQMSA-N
MW261.25 g/mol
LogP0.35
Rot. Bonds1

About (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 134284993) has the molecular formula C11H16FNO5 and a molecular weight of 261.25 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid
PubChem CID134284993
Molecular FormulaC11H16FNO5
Molecular Weight261.25 g/mol
Exact Mass261.10
IUPAC Name(2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C(=O)N1C[C@H](F)C[C@H]1C(=O)O
InChIInChI=1S/C11H16FNO5/c1-11(2,3)18-10(17)8(14)13-5-6(12)4-7(13)9(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)/t6-,7+/m1/s1
InChIKeyCHYMSTOABGKDIQ-RQJHMYQMSA-N
XLogP0.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 134302862
cyclohexanamine;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53251305
(2S)-1-acetyl-4-fluoropyrrolidine-2-carboxylic acid
CID 57315166
(2S,5S)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 135393430
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
(2S,4R)-4-[(1S)-2,2-difluorocyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86337745
tert-butyl (2S,4S)-4-fluoro-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
CID 90181745
tert-butyl (2R,4S)-2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-fluoropyrrolidine-1-carboxylate
CID 99825578
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid (CID 134284993) is (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)C(=O)N1C[C@H](F)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CHYMSTOABGKDIQ-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H16FNO5/c1-11(2,3)18-10(17)8(14)13-5-6(12)4-7(13)9(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 261.25 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134284993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).