5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid

C19H23FN2O7 — CID 19709550

IUPAC5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N1C(C(=O)O)CC(C(=O)O)C1c1ccccc1F
InChIInChI=1S/C19H23FN2O7/c1-19(2,3)29-18(28)21-9-14(23)22-13(17(26)27)8-11(16(24)25)15(22)10-6-4-5-7-12(10)20/h4-7,11,13,15H,8-9H2,1-3H3,(H,21,28)(H,24,25)(H,26,27)
InChIKeyQDOOROCOCJJMLJ-UHFFFAOYSA-N
MW410.40 g/mol
LogP1.78
Rot. Bonds5

About 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid

5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 19709550) has the molecular formula C19H23FN2O7 and a molecular weight of 410.40 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID19709550
Molecular FormulaC19H23FN2O7
Molecular Weight410.40 g/mol
Exact Mass410.15
IUPAC Name5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N1C(C(=O)O)CC(C(=O)O)C1c1ccccc1F
InChIInChI=1S/C19H23FN2O7/c1-19(2,3)29-18(28)21-9-14(23)22-13(17(26)27)8-11(16(24)25)15(22)10-6-4-5-7-12(10)20/h4-7,11,13,15H,8-9H2,1-3H3,(H,21,28)(H,24,25)(H,26,27)
InChIKeyQDOOROCOCJJMLJ-UHFFFAOYSA-N
XLogP1.78
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid (CID 19709550) is 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid is CC(C)(C)OC(=O)NCC(=O)N1C(C(=O)O)CC(C(=O)O)C1c1ccccc1F.
What is the InChIKey of 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is QDOOROCOCJJMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O7/c1-19(2,3)29-18(28)21-9-14(23)22-13(17(26)27)8-11(16(24)25)15(22)10-6-4-5-7-12(10)20/h4-7,11,13,15H,8-9H2,1-3H3,(H,21,28)(H,24,25)(H,26,27).
What are the key properties of 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid?
5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 410.40 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 19709550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).