methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate

C16H21NO4 — CID 11130068

IUPACmethyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate
SMILESC=CCOC[C@@H]1C[C@@H](C(=O)OC)N(Cc2ccccc2)O1
InChIInChI=1S/C16H21NO4/c1-3-9-20-12-14-10-15(16(18)19-2)17(21-14)11-13-7-5-4-6-8-13/h3-8,14-15H,1,9-12H2,2H3/t14-,15-/m0/s1
InChIKeyFPSZHHNFOAYKRC-GJZGRUSLSA-N
MW291.35 g/mol
LogP1.94
Rot. Bonds7

About methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate

methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate (PubChem CID 11130068) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate
PubChem CID11130068
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate
SMILESC=CCOC[C@@H]1C[C@@H](C(=O)OC)N(Cc2ccccc2)O1
InChIInChI=1S/C16H21NO4/c1-3-9-20-12-14-10-15(16(18)19-2)17(21-14)11-13-7-5-4-6-8-13/h3-8,14-15H,1,9-12H2,2H3/t14-,15-/m0/s1
InChIKeyFPSZHHNFOAYKRC-GJZGRUSLSA-N
XLogP1.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate
CID 11140801
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate
CID 101200884
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate
CID 71445283
methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
CID 129390617
methyl (2S,4R,5S)-4-benzyl-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate
CID 11077935
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
2-benzyl-5-(prop-2-enoxymethyl)oxolan-3-one
CID 12987408

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate?
The IUPAC name of methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate (CID 11130068) is methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate?
The canonical SMILES for methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate is C=CCOC[C@@H]1C[C@@H](C(=O)OC)N(Cc2ccccc2)O1.
What is the InChIKey of methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate?
The InChIKey is FPSZHHNFOAYKRC-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-9-20-12-14-10-15(16(18)19-2)17(21-14)11-13-7-5-4-6-8-13/h3-8,14-15H,1,9-12H2,2H3/t14-,15-/m0/s1.
What are the key properties of methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate?
methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-2-benzyl-5-(prop-2-enoxymethyl)-1,2-oxazolidine-3-carboxylate is sourced from PubChem (CID 11130068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).