methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate

C17H23NO5 — CID 11738743

IUPACmethyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)O1
InChIInChI=1S/C17H23NO5/c1-17(2)21-11-15(22-17)13-9-14(16(19)20-3)23-18(13)10-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3/t13-,14-,15+/m0/s1
InChIKeySLNQWZSSTXWFRP-SOUVJXGZSA-N
MW321.37 g/mol
LogP1.89
Rot. Bonds4

About methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate

methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate (PubChem CID 11738743) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate
PubChem CID11738743
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)O1
InChIInChI=1S/C17H23NO5/c1-17(2)21-11-15(22-17)13-9-14(16(19)20-3)23-18(13)10-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3/t13-,14-,15+/m0/s1
InChIKeySLNQWZSSTXWFRP-SOUVJXGZSA-N
XLogP1.89
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate with MolForge

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Related Compounds

(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-one
CID 10901884
(3R,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-1,2-oxazolidin-5-one
CID 10935188
[(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 10958212
methyl (3R)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11130667
[(3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11370661
[(3R,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11404453
methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11427280
methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11633555
[(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11738744
tert-butyl 2-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113506
tert-butyl 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113507
methyl (3S)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 15476753

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate?
The IUPAC name of methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate (CID 11738743) is methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate is COC(=O)[C@@H]1C[C@@H]([C@H]2COC(C)(C)O2)N(Cc2ccccc2)O1.
What is the InChIKey of methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate?
The InChIKey is SLNQWZSSTXWFRP-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2)21-11-15(22-17)13-9-14(16(19)20-3)23-18(13)10-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3/t13-,14-,15+/m0/s1.
What are the key properties of methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate?
methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 11738743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).