[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone

C20H31NO3Si — CID 162416171

IUPAC[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CCCN1C(=O)C1OC1c1ccccc1
InChIInChI=1S/C20H31NO3Si/c1-20(2,3)25(4,5)23-14-16-12-9-13-21(16)19(22)18-17(24-18)15-10-7-6-8-11-15/h6-8,10-11,16-18H,9,12-14H2,1-5H3/t16-,17?,18?/m0/s1
InChIKeyBOSAEAFYYNMNJG-AOCRQIFASA-N
MW361.56 g/mol
LogP4.14
Rot. Bonds5

About [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone

[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone (PubChem CID 162416171) has the molecular formula C20H31NO3Si and a molecular weight of 361.56 g/mol. Its IUPAC name is [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone
PubChem CID162416171
Molecular FormulaC20H31NO3Si
Molecular Weight361.56 g/mol
Exact Mass361.21
IUPAC Name[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone
SMILESCC(C)(C)[Si](C)(C)OC[C@@H]1CCCN1C(=O)C1OC1c1ccccc1
InChIInChI=1S/C20H31NO3Si/c1-20(2,3)25(4,5)23-14-16-12-9-13-21(16)19(22)18-17(24-18)15-10-7-6-8-11-15/h6-8,10-11,16-18H,9,12-14H2,1-5H3/t16-,17?,18?/m0/s1
InChIKeyBOSAEAFYYNMNJG-AOCRQIFASA-N
XLogP4.14
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-N,N-dimethyl-3-phenyloxirane-2-carboxamide
CID 14288126
N,N-dimethyl-3-phenyloxirane-2-carboxamide
CID 14288125
(2R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 10550641
(2S)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one
CID 10574724
(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 10694004
(2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[(2S)-2-(triethylsilyloxymethyl)pyrrolidin-1-yl]propan-1-one
CID 10741345
(2R,3S)-N,N-diethyl-3-phenyloxirane-2-carboxamide
CID 10632671
(2S,3R)-N,N-diethyl-3-phenyloxirane-2-carboxamide
CID 10775247
morpholin-4-yl-[(2R,3S)-3-phenyloxiran-2-yl]methanone
CID 10799631
methyl (2R)-1-[(2R,3S)-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate
CID 11033090
[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[(2R,3S)-3-phenyloxiran-2-yl]methanone
CID 11096870
methyl 1-[(2R,3S)-2-methyl-3-phenyloxirane-2-carbonyl]pyrrolidine-2-carboxylate
CID 12629855

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone?
The IUPAC name of [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone (CID 162416171) is [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone.
What is the SMILES notation for [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone?
The canonical SMILES for [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone is CC(C)(C)[Si](C)(C)OC[C@@H]1CCCN1C(=O)C1OC1c1ccccc1.
What is the InChIKey of [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone?
The InChIKey is BOSAEAFYYNMNJG-AOCRQIFASA-N. The full InChI is InChI=1S/C20H31NO3Si/c1-20(2,3)25(4,5)23-14-16-12-9-13-21(16)19(22)18-17(24-18)15-10-7-6-8-11-15/h6-8,10-11,16-18H,9,12-14H2,1-5H3/t16-,17?,18?/m0/s1.
What are the key properties of [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone?
[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone has a molecular weight of 361.56 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-(3-phenyloxiran-2-yl)methanone is sourced from PubChem (CID 162416171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).