ethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate

C18H23NO4 — CID 134907824

IUPACethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate
SMILESC/C=C/[C@@H]1O[C@@]1(C)C1OC[C@@H](c2ccccc2)N1C(=O)OCC
InChIInChI=1S/C18H23NO4/c1-4-9-15-18(3,23-15)16-19(17(20)21-5-2)14(12-22-16)13-10-7-6-8-11-13/h4,6-11,14-16H,5,12H2,1-3H3/b9-4+/t14-,15-,16?,18+/m0/s1
InChIKeyROQROWGZHFSBCO-OGHWDJTISA-N
MW317.39 g/mol
LogP3.28
Rot. Bonds4

About ethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate

ethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134907824) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID134907824
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate
SMILESC/C=C/[C@@H]1O[C@@]1(C)C1OC[C@@H](c2ccccc2)N1C(=O)OCC
InChIInChI=1S/C18H23NO4/c1-4-9-15-18(3,23-15)16-19(17(20)21-5-2)14(12-22-16)13-10-7-6-8-11-13/h4,6-11,14-16H,5,12H2,1-3H3/b9-4+/t14-,15-,16?,18+/m0/s1
InChIKeyROQROWGZHFSBCO-OGHWDJTISA-N
XLogP3.28
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-7-(tert-Butoxycarbonyl)-6-phenyl-7-aza-1-oxa-spiro[4.5]dec-3-ene
CID 11404273
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-oxazolidine-3-carboxylate
CID 44185331
tert-Butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyloxazolidine-3-carboxylate
CID 58420330
(4S)-3-ethyl-4-phenyl-1,3-oxazolidin-2-one
CID 60001424
3-Ethyl-4-phenyloxazolidin-2-one
CID 72619042
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate
CID 134834979
Tert-butyl 2-phenyl-1,3-oxazolidine-3-carboxylate
CID 134948054
(5R)-3-benzyl-4-methyl-5-phenylmethoxy-1,3-oxazinan-2-one
CID 390834
3-[(2R)-1-fluoropropan-2-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 53664408
Tert-butyl 4-(3-fluorophenyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57215079
tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-trimethylstannylphenyl)-1,3-oxazolidine-3-carboxylate
CID 58631121
tert-butyl (4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-ethenyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67562428

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of ethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate (CID 134907824) is ethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate is C/C=C/[C@@H]1O[C@@]1(C)C1OC[C@@H](c2ccccc2)N1C(=O)OCC.
What is the InChIKey of ethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ROQROWGZHFSBCO-OGHWDJTISA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-9-15-18(3,23-15)16-19(17(20)21-5-2)14(12-22-16)13-10-7-6-8-11-13/h4,6-11,14-16H,5,12H2,1-3H3/b9-4+/t14-,15-,16?,18+/m0/s1.
What are the key properties of ethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
ethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-[(2R,3S)-2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134907824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).