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

C16H21NO3 — CID 81002194

IUPACtert-butyl (2R)-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-/m1/s1
InChIKeyJHEIRHCXJXSQIP-CYBMUJFWSA-N
MW275.35 g/mol
LogP2.63
Rot. Bonds2

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

tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate (PubChem CID 81002194) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
PubChem CID81002194
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl (2R)-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-/m1/s1
InChIKeyJHEIRHCXJXSQIP-CYBMUJFWSA-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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Related Compounds

tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890
tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535883
tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 10564407
tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 80998275
tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 80999359
tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95973091
tert-butyl (2R)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 81002523
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 81002522
tert-butyl (2R)-1-(5-bromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 81003019
tert-butyl (2S)-1-(5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 81004290

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate (CID 81002194) is tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate?
The InChIKey is JHEIRHCXJXSQIP-CYBMUJFWSA-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-/m1/s1.
What are the key properties of tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate?
tert-butyl (2R)-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 (2R)-1-benzoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 81002194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).