tert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate

C18H23NO4 — CID 11652623

IUPACtert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate
SMILESC=C(C)[C@@H]1OC(=O)N(Cc2ccccc2)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO4/c1-12(2)15-14(16(20)23-18(3,4)5)19(17(21)22-15)11-13-9-7-6-8-10-13/h6-10,14-15H,1,11H2,2-5H3/t14-,15-/m0/s1
InChIKeyYMPYNSFZPDBVNQ-GJZGRUSLSA-N
MW317.38 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate

tert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate (PubChem CID 11652623) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is tert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate
PubChem CID11652623
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Nametert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate
SMILESC=C(C)[C@@H]1OC(=O)N(Cc2ccccc2)[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO4/c1-12(2)15-14(16(20)23-18(3,4)5)19(17(21)22-15)11-13-9-7-6-8-10-13/h6-10,14-15H,1,11H2,2-5H3/t14-,15-/m0/s1
InChIKeyYMPYNSFZPDBVNQ-GJZGRUSLSA-N
XLogP3.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 3-O-tert-butyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 10806707
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 71484387
(3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one
CID 15358909
tert-butyl (2S)-2-[(4R)-3-benzyl-2,5-dioxo-1,3-oxazolidin-4-yl]piperidine-1-carboxylate
CID 10785614
tert-butyl 1,3-benzodioxole-2-carboxylate
CID 175730772
propan-2-yl (4R,5S)-3-benzyl-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylate
CID 139935300
tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate
CID 15649498
tert-butyl (2S,3R)-1-benzyl-3-pyridin-2-ylaziridine-2-carboxylate
CID 10804908
3-benzyl-7-methylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 16741278
(4R,5R)-3-benzyl-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one
CID 146267205
tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate (CID 11652623) is tert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate is C=C(C)[C@@H]1OC(=O)N(Cc2ccccc2)[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate?
The InChIKey is YMPYNSFZPDBVNQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(2)15-14(16(20)23-18(3,4)5)19(17(21)22-15)11-13-9-7-6-8-10-13/h6-10,14-15H,1,11H2,2-5H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate?
tert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 11652623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).