methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C18H25NO6 — CID 10569936

IUPACmethyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N(Cc1ccccc1)[C@@H](C)CO
InChIInChI=1S/C18H25NO6/c1-12(11-20)19(10-13-8-6-5-7-9-13)16(21)14-15(17(22)23-4)25-18(2,3)24-14/h5-9,12,14-15,20H,10-11H2,1-4H3/t12-,14+,15+/m0/s1
InChIKeyMNIWATDGMRKIDW-NWANDNLSSA-N
MW351.40 g/mol
LogP1.09
Rot. Bonds6

About methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 10569936) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID10569936
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Namemethyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N(Cc1ccccc1)[C@@H](C)CO
InChIInChI=1S/C18H25NO6/c1-12(11-20)19(10-13-8-6-5-7-9-13)16(21)14-15(17(22)23-4)25-18(2,3)24-14/h5-9,12,14-15,20H,10-11H2,1-4H3/t12-,14+,15+/m0/s1
InChIKeyMNIWATDGMRKIDW-NWANDNLSSA-N
XLogP1.09
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

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Related Compounds

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CID 23643104
(1R,5R,6R)-3-benzyl-N-[(1S)-2-hydroxy-1-methyl-ethyl]-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 46229320
Udonitrectag
CID 86287629
(1S,5R,6R)-N,3-dibenzyl-N-[(1S)-1-(hydroxymethyl)-3-methyl-butyl]-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 46228981
(3aS,4R,6aR)-5-benzyl-4-hydroxy-2,2-dimethyl-4-(trifluoromethyl)-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrol-6-one
CID 168331635
(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4-(trifluoromethyl)-3a,6a-dihydro-[1,3]dioxolo[4,5-c]pyrrol-6-one
CID 168331637
methyl (1R,5S,7R)-3-benzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 10333706
[(3S,4R)-4-acetyloxy-1-benzyl-2,5-dioxopyrrolidin-3-yl] acetate
CID 10935626
ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 23583731
(3r,4s)-Ethyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 23583732
(3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylic acid
CID 23583733
(2R,3R)-4-(dibenzylamino)-2,3-dihydroxy-4-oxobutanoic acid
CID 49804596

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 10569936) is methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N(Cc1ccccc1)[C@@H](C)CO.
What is the InChIKey of methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is MNIWATDGMRKIDW-NWANDNLSSA-N. The full InChI is InChI=1S/C18H25NO6/c1-12(11-20)19(10-13-8-6-5-7-9-13)16(21)14-15(17(22)23-4)25-18(2,3)24-14/h5-9,12,14-15,20H,10-11H2,1-4H3/t12-,14+,15+/m0/s1.
What are the key properties of methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 10569936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).