(4-acetamidophenyl) pyrrolidine-1-carboxylate

C13H16N2O3 — CID 970680

IUPAC(4-acetamidophenyl) pyrrolidine-1-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)N2CCCC2)cc1
InChIInChI=1S/C13H16N2O3/c1-10(16)14-11-4-6-12(7-5-11)18-13(17)15-8-2-3-9-15/h4-7H,2-3,8-9H2,1H3,(H,14,16)
InChIKeyLTSGSFRZJKFMMU-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.24
Rot. Bonds2

About (4-acetamidophenyl) pyrrolidine-1-carboxylate

(4-acetamidophenyl) pyrrolidine-1-carboxylate (PubChem CID 970680) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (4-acetamidophenyl) pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-acetamidophenyl) pyrrolidine-1-carboxylate
PubChem CID970680
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(4-acetamidophenyl) pyrrolidine-1-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)N2CCCC2)cc1
InChIInChI=1S/C13H16N2O3/c1-10(16)14-11-4-6-12(7-5-11)18-13(17)15-8-2-3-9-15/h4-7H,2-3,8-9H2,1H3,(H,14,16)
InChIKeyLTSGSFRZJKFMMU-UHFFFAOYSA-N
XLogP2.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) pyrrolidine-1-carboxylate?
The IUPAC name of (4-acetamidophenyl) pyrrolidine-1-carboxylate (CID 970680) is (4-acetamidophenyl) pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-acetamidophenyl) pyrrolidine-1-carboxylate?
The canonical SMILES for (4-acetamidophenyl) pyrrolidine-1-carboxylate is CC(=O)Nc1ccc(OC(=O)N2CCCC2)cc1.
What is the InChIKey of (4-acetamidophenyl) pyrrolidine-1-carboxylate?
The InChIKey is LTSGSFRZJKFMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10(16)14-11-4-6-12(7-5-11)18-13(17)15-8-2-3-9-15/h4-7H,2-3,8-9H2,1H3,(H,14,16).
What are the key properties of (4-acetamidophenyl) pyrrolidine-1-carboxylate?
(4-acetamidophenyl) pyrrolidine-1-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) pyrrolidine-1-carboxylate is sourced from PubChem (CID 970680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).