benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate

C14H17NO3 — CID 21051103

IUPACbenzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1C1CO1
InChIInChI=1S/C14H17NO3/c16-14(18-9-11-5-2-1-3-6-11)15-8-4-7-12(15)13-10-17-13/h1-3,5-6,12-13H,4,7-10H2
InChIKeyVQVQKTLIXHDXCW-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.19
Rot. Bonds3

About benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate

benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate (PubChem CID 21051103) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
PubChem CID21051103
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namebenzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1C1CO1
InChIInChI=1S/C14H17NO3/c16-14(18-9-11-5-2-1-3-6-11)15-8-4-7-12(15)13-10-17-13/h1-3,5-6,12-13H,4,7-10H2
InChIKeyVQVQKTLIXHDXCW-UHFFFAOYSA-N
XLogP2.19
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-2-[(2S)-oxolan-2-yl]pyrrolidine-1-carboxylate
CID 155821015
benzyl (3aS,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10891094
benzyl (2R)-2-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 10956739
benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 101037130
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S,3S)-3-(aminomethyl)-2-methylpiperidine-1-carboxylate
CID 125117167
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate (CID 21051103) is benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1C1CO1.
What is the InChIKey of benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is VQVQKTLIXHDXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-14(18-9-11-5-2-1-3-6-11)15-8-4-7-12(15)13-10-17-13/h1-3,5-6,12-13H,4,7-10H2.
What are the key properties of benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate?
benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 21051103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).