tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate

C16H21NO3 — CID 81004052

IUPACtert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(19)13-10-7-11-17(13)14(18)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3/t13-/m0/s1
InChIKeyJHEIRHCXJXSQIP-ZDUSSCGKSA-N
MW275.35 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate

tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate (PubChem CID 81004052) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
PubChem CID81004052
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(19)13-10-7-11-17(13)14(18)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3/t13-/m0/s1
InChIKeyJHEIRHCXJXSQIP-ZDUSSCGKSA-N
XLogP2.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate (CID 81004052) is tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate?
The InChIKey is JHEIRHCXJXSQIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)20-15(19)13-10-7-11-17(13)14(18)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate?
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 81004052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).