tert-butyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C18H26N2O4 — CID 3239315

IUPACtert-butyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCc1ccc(C)c(NC(=O)C2CC(O)CN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H26N2O4/c1-11-6-7-12(2)14(8-11)19-16(22)15-9-13(21)10-20(15)17(23)24-18(3,4)5/h6-8,13,15,21H,9-10H2,1-5H3,(H,19,22)
InChIKeyFJGOWWXNOCFPSG-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 3239315) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID3239315
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCc1ccc(C)c(NC(=O)C2CC(O)CN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H26N2O4/c1-11-6-7-12(2)14(8-11)19-16(22)15-9-13(21)10-20(15)17(23)24-18(3,4)5/h6-8,13,15,21H,9-10H2,1-5H3,(H,19,22)
InChIKeyFJGOWWXNOCFPSG-UHFFFAOYSA-N
XLogP2.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 3239315) is tert-butyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is Cc1ccc(C)c(NC(=O)C2CC(O)CN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is FJGOWWXNOCFPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-11-6-7-12(2)14(8-11)19-16(22)15-9-13(21)10-20(15)17(23)24-18(3,4)5/h6-8,13,15,21H,9-10H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 3239315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).