methyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate

C21H23NO5 — CID 10666776

IUPACmethyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@]1([C@H](OC(C)=O)c2ccccc2)CCN(Cc2ccccc2)O1
InChIInChI=1S/C21H23NO5/c1-16(23)26-19(18-11-7-4-8-12-18)21(20(24)25-2)13-14-22(27-21)15-17-9-5-3-6-10-17/h3-12,19H,13-15H2,1-2H3/t19-,21+/m1/s1
InChIKeyJAJJNTMNKONQHP-CTNGQTDRSA-N
MW369.42 g/mol
LogP3.04
Rot. Bonds6

About methyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate

methyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate (PubChem CID 10666776) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate
PubChem CID10666776
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namemethyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@]1([C@H](OC(C)=O)c2ccccc2)CCN(Cc2ccccc2)O1
InChIInChI=1S/C21H23NO5/c1-16(23)26-19(18-11-7-4-8-12-18)21(20(24)25-2)13-14-22(27-21)15-17-9-5-3-6-10-17/h3-12,19H,13-15H2,1-2H3/t19-,21+/m1/s1
InChIKeyJAJJNTMNKONQHP-CTNGQTDRSA-N
XLogP3.04
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-Methyl-3-phenyltetrahydro-5-isoxazolyl)methyl benzenecarboxylate
CID 3660797
Propiverine N-oxide
CID 6337695
methyl (3R,5R)-5-[(1R,2S)-1-fluoro-2-phenylmethoxypropyl]-2-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 12102207
methyl (3S,5R)-5-[(1R,2S)-1-fluoro-2-phenylmethoxypropyl]-2-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 21580732
ethyl (3R,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 10881912
ethyl (3R,5R)-2-benzyl-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 11809099
ethyl (3R,5S)-2-benzyl-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 12140989
ethyl (3R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 101179648
diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 10623798
diethyl (3S,4R,5R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 11798162
methyl 3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
CID 12389176
methyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
CID 15939288

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate?
The IUPAC name of methyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate (CID 10666776) is methyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate is COC(=O)[C@@]1([C@H](OC(C)=O)c2ccccc2)CCN(Cc2ccccc2)O1.
What is the InChIKey of methyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate?
The InChIKey is JAJJNTMNKONQHP-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H23NO5/c1-16(23)26-19(18-11-7-4-8-12-18)21(20(24)25-2)13-14-22(27-21)15-17-9-5-3-6-10-17/h3-12,19H,13-15H2,1-2H3/t19-,21+/m1/s1.
What are the key properties of methyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate?
methyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[(R)-acetyloxy(phenyl)methyl]-2-benzyl-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 10666776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).