(2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C20H27FN2O5 — CID 22861518

IUPAC(2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1CCC[C@]1(C(=O)O)c1ccc(F)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27FN2O5/c1-13(22(5)18(27)28-19(2,3)4)16(24)23-12-6-11-20(23,17(25)26)14-7-9-15(21)10-8-14/h7-10,13H,6,11-12H2,1-5H3,(H,25,26)/t13-,20+/m0/s1
InChIKeyYSLHYUBTCIIXRT-RNODOKPDSA-N
MW394.44 g/mol
LogP2.98
Rot. Bonds4

About (2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22861518) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is (2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID22861518
Molecular FormulaC20H27FN2O5
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name(2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1CCC[C@]1(C(=O)O)c1ccc(F)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27FN2O5/c1-13(22(5)18(27)28-19(2,3)4)16(24)23-12-6-11-20(23,17(25)26)14-7-9-15(21)10-8-14/h7-10,13H,6,11-12H2,1-5H3,(H,25,26)/t13-,20+/m0/s1
InChIKeyYSLHYUBTCIIXRT-RNODOKPDSA-N
XLogP2.98
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 22861518) is (2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@@H](C(=O)N1CCC[C@]1(C(=O)O)c1ccc(F)cc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YSLHYUBTCIIXRT-RNODOKPDSA-N. The full InChI is InChI=1S/C20H27FN2O5/c1-13(22(5)18(27)28-19(2,3)4)16(24)23-12-6-11-20(23,17(25)26)14-7-9-15(21)10-8-14/h7-10,13H,6,11-12H2,1-5H3,(H,25,26)/t13-,20+/m0/s1.
What are the key properties of (2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 394.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluorophenyl)-1-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22861518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).