5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid

C23H30FN3O7 — CID 19709534

IUPAC5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N1C(C(=O)O)CC(C(=O)N2CCOCC2)C1c1ccccc1F
InChIInChI=1S/C23H30FN3O7/c1-23(2,3)34-22(32)25-13-18(28)27-17(21(30)31)12-15(20(29)26-8-10-33-11-9-26)19(27)14-6-4-5-7-16(14)24/h4-7,15,17,19H,8-13H2,1-3H3,(H,25,32)(H,30,31)
InChIKeyFZMRFBLKQZMQOI-UHFFFAOYSA-N
MW479.51 g/mol
LogP1.55
Rot. Bonds5

About 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid

5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 19709534) has the molecular formula C23H30FN3O7 and a molecular weight of 479.51 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID19709534
Molecular FormulaC23H30FN3O7
Molecular Weight479.51 g/mol
Exact Mass479.21
IUPAC Name5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N1C(C(=O)O)CC(C(=O)N2CCOCC2)C1c1ccccc1F
InChIInChI=1S/C23H30FN3O7/c1-23(2,3)34-22(32)25-13-18(28)27-17(21(30)31)12-15(20(29)26-8-10-33-11-9-26)19(27)14-6-4-5-7-16(14)24/h4-7,15,17,19H,8-13H2,1-3H3,(H,25,32)(H,30,31)
InChIKeyFZMRFBLKQZMQOI-UHFFFAOYSA-N
XLogP1.55
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 19709534) is 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NCC(=O)N1C(C(=O)O)CC(C(=O)N2CCOCC2)C1c1ccccc1F.
What is the InChIKey of 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FZMRFBLKQZMQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O7/c1-23(2,3)34-22(32)25-13-18(28)27-17(21(30)31)12-15(20(29)26-8-10-33-11-9-26)19(27)14-6-4-5-7-16(14)24/h4-7,15,17,19H,8-13H2,1-3H3,(H,25,32)(H,30,31).
What are the key properties of 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid?
5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 479.51 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19709534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).