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

C15H17NO4 — CID 11033090

IUPACmethyl (2R)-1-[(2R,3S)-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)[C@@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C15H17NO4/c1-19-15(18)11-8-5-9-16(11)14(17)13-12(20-13)10-6-3-2-4-7-10/h2-4,6-7,11-13H,5,8-9H2,1H3/t11-,12+,13-/m1/s1
InChIKeyYIYATJPSUWCKHU-FRRDWIJNSA-N
MW275.30 g/mol
LogP1.29
Rot. Bonds3

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

methyl (2R)-1-[(2R,3S)-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 11033090) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl (2R)-1-[(2R,3S)-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(2R,3S)-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID11033090
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl (2R)-1-[(2R,3S)-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)[C@@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C15H17NO4/c1-19-15(18)11-8-5-9-16(11)14(17)13-12(20-13)10-6-3-2-4-7-10/h2-4,6-7,11-13H,5,8-9H2,1H3/t11-,12+,13-/m1/s1
InChIKeyYIYATJPSUWCKHU-FRRDWIJNSA-N
XLogP1.29
TPSA59.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.29
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
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687
Benzyl 1-(2-methoxy-2-oxoacetyl)piperidine-2-carboxylate
CID 9817974
N-[(2S)-1-(4-acetamidobutylamino)-4-methyl-1-oxopentan-2-yl]-3-phenyloxirane-2-carboxamide
CID 89737541
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 (2R)-1-[(2R,3S)-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(2R,3S)-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate (CID 11033090) is methyl (2R)-1-[(2R,3S)-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(2R,3S)-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(2R,3S)-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)[C@@H]1O[C@H]1c1ccccc1.
What is the InChIKey of methyl (2R)-1-[(2R,3S)-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is YIYATJPSUWCKHU-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-15(18)11-8-5-9-16(11)14(17)13-12(20-13)10-6-3-2-4-7-10/h2-4,6-7,11-13H,5,8-9H2,1H3/t11-,12+,13-/m1/s1.
What are the key properties of methyl (2R)-1-[(2R,3S)-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[(2R,3S)-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(2R,3S)-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11033090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).