tert-butyl 2-[2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-2-cyano-4-fluoropyrrolidine-1-carboxylate

C23H29FN4O4 — CID 69476091

IUPACtert-butyl 2-[2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-2-cyano-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1(C#N)C(=O)C(N)CCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C23H29FN4O4/c1-22(2,3)32-21(31)28-13-17(24)10-23(28,14-25)20(30)18(26)8-9-19(29)27-11-15-6-4-5-7-16(15)12-27/h4-7,17-18H,8-13,26H2,1-3H3
InChIKeyYQYMQWKOFIWYEE-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.45
Rot. Bonds5

About tert-butyl 2-[2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-2-cyano-4-fluoropyrrolidine-1-carboxylate

tert-butyl 2-[2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-2-cyano-4-fluoropyrrolidine-1-carboxylate (PubChem CID 69476091) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-2-cyano-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-2-cyano-4-fluoropyrrolidine-1-carboxylate
PubChem CID69476091
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Nametert-butyl 2-[2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-2-cyano-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1(C#N)C(=O)C(N)CCC(=O)N1Cc2ccccc2C1
InChIInChI=1S/C23H29FN4O4/c1-22(2,3)32-21(31)28-13-17(24)10-23(28,14-25)20(30)18(26)8-9-19(29)27-11-15-6-4-5-7-16(15)12-27/h4-7,17-18H,8-13,26H2,1-3H3
InChIKeyYQYMQWKOFIWYEE-UHFFFAOYSA-N
XLogP2.45
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-2-cyano-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-2-cyano-4-fluoropyrrolidine-1-carboxylate (CID 69476091) is tert-butyl 2-[2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-2-cyano-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-2-cyano-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-2-cyano-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)CC1(C#N)C(=O)C(N)CCC(=O)N1Cc2ccccc2C1.
What is the InChIKey of tert-butyl 2-[2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-2-cyano-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is YQYMQWKOFIWYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-22(2,3)32-21(31)28-13-17(24)10-23(28,14-25)20(30)18(26)8-9-19(29)27-11-15-6-4-5-7-16(15)12-27/h4-7,17-18H,8-13,26H2,1-3H3.
What are the key properties of tert-butyl 2-[2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-2-cyano-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-[2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-2-cyano-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-5-(1,3-dihydroisoindol-2-yl)-5-oxopentanoyl]-2-cyano-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 69476091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).