(2S,4S)-4-(4-fluoro-3-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C17H22FNO5 — CID 54775610

IUPAC(2S,4S)-4-(4-fluoro-3-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)ccc1F
InChIInChI=1S/C17H22FNO5/c1-10-7-11(5-6-13(10)18)23-12-8-14(15(20)21)19(9-12)16(22)24-17(2,3)4/h5-7,12,14H,8-9H2,1-4H3,(H,20,21)/t12-,14-/m0/s1
InChIKeyHFZKFAMFGUIKQB-JSGCOSHPSA-N
MW339.36 g/mol
LogP2.98
Rot. Bonds3

About (2S,4S)-4-(4-fluoro-3-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-(4-fluoro-3-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 54775610) has the molecular formula C17H22FNO5 and a molecular weight of 339.36 g/mol. Its IUPAC name is (2S,4S)-4-(4-fluoro-3-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-fluoro-3-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID54775610
Molecular FormulaC17H22FNO5
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Name(2S,4S)-4-(4-fluoro-3-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)ccc1F
InChIInChI=1S/C17H22FNO5/c1-10-7-11(5-6-13(10)18)23-12-8-14(15(20)21)19(9-12)16(22)24-17(2,3)4/h5-7,12,14H,8-9H2,1-4H3,(H,20,21)/t12-,14-/m0/s1
InChIKeyHFZKFAMFGUIKQB-JSGCOSHPSA-N
XLogP2.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-fluoro-3-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-fluoro-3-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 54775610) is (2S,4S)-4-(4-fluoro-3-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-fluoro-3-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-fluoro-3-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is Cc1cc(O[C@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)ccc1F.
What is the InChIKey of (2S,4S)-4-(4-fluoro-3-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HFZKFAMFGUIKQB-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H22FNO5/c1-10-7-11(5-6-13(10)18)23-12-8-14(15(20)21)19(9-12)16(22)24-17(2,3)4/h5-7,12,14H,8-9H2,1-4H3,(H,20,21)/t12-,14-/m0/s1.
What are the key properties of (2S,4S)-4-(4-fluoro-3-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(4-fluoro-3-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 339.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-fluoro-3-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54775610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).