tert-butyl 2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate

C18H26N2O3 — CID 664250

IUPACtert-butyl 2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCCc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-13-7-10-15(20)16(21)19-12-11-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,21)
InChIKeyXPJJIRYVQMQRBO-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl 2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl 2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 664250) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID664250
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl 2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NCCc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-13-7-10-15(20)16(21)19-12-11-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,21)
InChIKeyXPJJIRYVQMQRBO-UHFFFAOYSA-N
XLogP2.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate (CID 664250) is tert-butyl 2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NCCc1ccccc1.
What is the InChIKey of tert-butyl 2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is XPJJIRYVQMQRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-13-7-10-15(20)16(21)19-12-11-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-phenylethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 664250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).