benzyl (4R,5S)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C16H21NO4 — CID 11335290

IUPACbenzyl (4R,5S)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)[C@H]1[C@H](C)OC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-11(18)14-12(2)21-16(3,4)17(14)15(19)20-10-13-8-6-5-7-9-13/h5-9,12,14H,10H2,1-4H3/t12-,14-/m0/s1
InChIKeyWTVJGJMLBFBQHP-JSGCOSHPSA-N
MW291.35 g/mol
LogP2.74
Rot. Bonds3

About benzyl (4R,5S)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

benzyl (4R,5S)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11335290) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is benzyl (4R,5S)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,5S)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11335290
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namebenzyl (4R,5S)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)[C@H]1[C@H](C)OC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-11(18)14-12(2)21-16(3,4)17(14)15(19)20-10-13-8-6-5-7-9-13/h5-9,12,14H,10H2,1-4H3/t12-,14-/m0/s1
InChIKeyWTVJGJMLBFBQHP-JSGCOSHPSA-N
XLogP2.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

L-Threonine, N-[(1,1-dimethylethoxy)carbonyl]-O-(phenylmethyl)-
CID 1549483
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
3-phenylmethoxypropyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 73291823
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
1-N-Cbz-3-pyrrolidinone
CID 561203
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
benzyl N-[(2S,3R)-2-methyl-4-oxooxetan-3-yl]carbamate
CID 57523550
Ephedroxane
CID 161171
2-{[(Benzyloxy)carbonyl](methyl)amino}-3-methylbutanoic acid
CID 5240270
3-Oxazolidinecarboxylic acid, 4-(1-methylethyl)-2,5-dioxo-, phenylmethyl ester, (4S)-
CID 11065729

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,5S)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4R,5S)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 11335290) is benzyl (4R,5S)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4R,5S)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4R,5S)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is CC(=O)[C@H]1[C@H](C)OC(C)(C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4R,5S)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WTVJGJMLBFBQHP-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(18)14-12(2)21-16(3,4)17(14)15(19)20-10-13-8-6-5-7-9-13/h5-9,12,14H,10H2,1-4H3/t12-,14-/m0/s1.
What are the key properties of benzyl (4R,5S)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
benzyl (4R,5S)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,5S)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11335290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).