benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate

C20H21NO3 — CID 164675638

IUPACbenzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
SMILESO=C(C[C@@H]1CCCN1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO3/c22-19(17-10-5-2-6-11-17)14-18-12-7-13-21(18)20(23)24-15-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1
InChIKeyPMAALGIVSSJCOV-SFHVURJKSA-N
MW323.39 g/mol
LogP4.06
Rot. Bonds5

About benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate

benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate (PubChem CID 164675638) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
PubChem CID164675638
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namebenzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
SMILESO=C(C[C@@H]1CCCN1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO3/c22-19(17-10-5-2-6-11-17)14-18-12-7-13-21(18)20(23)24-15-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1
InChIKeyPMAALGIVSSJCOV-SFHVURJKSA-N
XLogP4.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl 2-(chlorosulfonylmethyl)pyrrolidine-1-carboxylate
CID 47002984
benzyl (2S)-2-[2-(1,3-benzothiazol-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 25221049
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate
CID 11012572
benzyl 2-(2-iodoethyl)piperidine-1-carboxylate
CID 138375665
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate
CID 10592285
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate (CID 164675638) is benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate is O=C(C[C@@H]1CCCN1C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate?
The InChIKey is PMAALGIVSSJCOV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21NO3/c22-19(17-10-5-2-6-11-17)14-18-12-7-13-21(18)20(23)24-15-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2/t18-/m0/s1.
What are the key properties of benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate?
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate is sourced from PubChem (CID 164675638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).