(2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid

C16H20FNO4 — CID 138487868

IUPAC(2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid
SMILESCOC(=O)C(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)O
InChIInChI=1S/C16H20FNO4/c1-16(2,14(19)22-3)13-8-7-12(18(13)15(20)21)10-5-4-6-11(17)9-10/h4-6,9,12-13H,7-8H2,1-3H3,(H,20,21)/t12-,13+/m0/s1
InChIKeyIOLPNOZIDDKDDB-QWHCGFSZSA-N
MW309.34 g/mol
LogP3.21
Rot. Bonds3

About (2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid

(2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid (PubChem CID 138487868) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is (2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid
PubChem CID138487868
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name(2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid
SMILESCOC(=O)C(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)O
InChIInChI=1S/C16H20FNO4/c1-16(2,14(19)22-3)13-8-7-12(18(13)15(20)21)10-5-4-6-11(17)9-10/h4-6,9,12-13H,7-8H2,1-3H3,(H,20,21)/t12-,13+/m0/s1
InChIKeyIOLPNOZIDDKDDB-QWHCGFSZSA-N
XLogP3.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid
CID 138487546
2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 138487799
ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate
CID 138716103
tert-butyl (2S,5R)-2-(3-fluorophenyl)-5-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 91368038
2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid
CID 138715874
2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate
CID 138716681
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methoxypropan-1-one
CID 136578063
tert-butyl 3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxylate
CID 129188867
ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate
CID 138715909
methyl (2R)-2-cyclopentyl-2-(3-fluorophenyl)propanoate
CID 129395594
methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
CID 171239221
benzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate
CID 138716095

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid (CID 138487868) is (2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid is COC(=O)C(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)O.
What is the InChIKey of (2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid?
The InChIKey is IOLPNOZIDDKDDB-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-16(2,14(19)22-3)13-8-7-12(18(13)15(20)21)10-5-4-6-11(17)9-10/h4-6,9,12-13H,7-8H2,1-3H3,(H,20,21)/t12-,13+/m0/s1.
What are the key properties of (2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid?
(2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138487868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).