methyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate

C16H19NO4 — CID 12629855

IUPACmethyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)[C@]1(C)O[C@H]1c1ccccc1
InChIInChI=1S/C16H19NO4/c1-16(13(21-16)11-7-4-3-5-8-11)15(19)17-10-6-9-12(17)14(18)20-2/h3-5,7-8,12-13H,6,9-10H2,1-2H3/t12?,13-,16+/m0/s1
InChIKeyXBNKDBGIHWHWGV-XBUJOUKBSA-N
MW289.33 g/mol
LogP1.68
Rot. Bonds3

About methyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate

methyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 12629855) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID12629855
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)[C@]1(C)O[C@H]1c1ccccc1
InChIInChI=1S/C16H19NO4/c1-16(13(21-16)11-7-4-3-5-8-11)15(19)17-10-6-9-12(17)14(18)20-2/h3-5,7-8,12-13H,6,9-10H2,1-2H3/t12?,13-,16+/m0/s1
InChIKeyXBNKDBGIHWHWGV-XBUJOUKBSA-N
XLogP1.68
TPSA59.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl N-({(2S,3S)-3-[(propylamino)carbonyl]oxiran-2-YL}carbonyl)-L-isoleucyl-L-prolinate
CID 22850133
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
Benzyl 2-benzyl-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
CID 46884741
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687
Benzyl 1-acetyl-2-phenethylpyrrolidine-2-carboxylate
CID 46884561
Benzyl 2-benzyl-1-propionylpyrrolidine-2-carboxylate
CID 46884740

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate (CID 12629855) is methyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)[C@]1(C)O[C@H]1c1ccccc1.
What is the InChIKey of methyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is XBNKDBGIHWHWGV-XBUJOUKBSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(13(21-16)11-7-4-3-5-8-11)15(19)17-10-6-9-12(17)14(18)20-2/h3-5,7-8,12-13H,6,9-10H2,1-2H3/t12?,13-,16+/m0/s1.
What are the key properties of methyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate?
methyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 12629855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).