methyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate

C21H25NO4 — CID 11121806

IUPACmethyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1[C@@H](OCc2ccccc2)[C@H](C)ON1Cc1ccccc1
InChIInChI=1S/C21H25NO4/c1-16-21(25-15-18-11-7-4-8-12-18)19(13-20(23)24-2)22(26-16)14-17-9-5-3-6-10-17/h3-12,16,19,21H,13-15H2,1-2H3/t16-,19-,21-/m0/s1
InChIKeyNKVKZHBDGUWCOW-LRQRDZAKSA-N
MW355.43 g/mol
LogP3.34
Rot. Bonds7

About methyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate

methyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate (PubChem CID 11121806) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate
PubChem CID11121806
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namemethyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1[C@@H](OCc2ccccc2)[C@H](C)ON1Cc1ccccc1
InChIInChI=1S/C21H25NO4/c1-16-21(25-15-18-11-7-4-8-12-18)19(13-20(23)24-2)22(26-16)14-17-9-5-3-6-10-17/h3-12,16,19,21H,13-15H2,1-2H3/t16-,19-,21-/m0/s1
InChIKeyNKVKZHBDGUWCOW-LRQRDZAKSA-N
XLogP3.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate with MolForge

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Related Compounds

(4S)-3-[(2R,3S)-2-ethoxy-5-oxo-2-(phenylmethoxymethyl)oxolan-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 396645
ethyl 2-[(3R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidin-3-yl]acetate
CID 11834343
(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
CID 12033959
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 12113505
ethyl 2-[(3S,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidin-3-yl]acetate
CID 15317164
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25216386
ethyl (3S)-3-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanoate
CID 101262923
methyl (2R,3R,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxybutanoate
CID 101412913
(3S,3aS,6aS)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696555
(3S,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696556
(3R,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696557
ethyl (3R)-3-[(4R,5S)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]pentanoate
CID 134832329

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate (CID 11121806) is methyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate is COC(=O)C[C@H]1[C@@H](OCc2ccccc2)[C@H](C)ON1Cc1ccccc1.
What is the InChIKey of methyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate?
The InChIKey is NKVKZHBDGUWCOW-LRQRDZAKSA-N. The full InChI is InChI=1S/C21H25NO4/c1-16-21(25-15-18-11-7-4-8-12-18)19(13-20(23)24-2)22(26-16)14-17-9-5-3-6-10-17/h3-12,16,19,21H,13-15H2,1-2H3/t16-,19-,21-/m0/s1.
What are the key properties of methyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate?
methyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate has a molecular weight of 355.43 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate is sourced from PubChem (CID 11121806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).