tert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C16H21FN2O4 — CID 5166855

IUPACtert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)CC1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)19-9-12(20)8-13(19)14(21)18-11-6-4-10(17)5-7-11/h4-7,12-13,20H,8-9H2,1-3H3,(H,18,21)
InChIKeyKBQMGWYLUPKPKV-UHFFFAOYSA-N
MW324.35 g/mol
LogP2.13
Rot. Bonds2

About tert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 5166855) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is tert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID5166855
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Nametert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)CC1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)19-9-12(20)8-13(19)14(21)18-11-6-4-10(17)5-7-11/h4-7,12-13,20H,8-9H2,1-3H3,(H,18,21)
InChIKeyKBQMGWYLUPKPKV-UHFFFAOYSA-N
XLogP2.13
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 5166855) is tert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)CC1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is KBQMGWYLUPKPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-16(2,3)23-15(22)19-9-12(20)8-13(19)14(21)18-11-6-4-10(17)5-7-11/h4-7,12-13,20H,8-9H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 324.35 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 5166855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).