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

C18H23NO6 — CID 10760218

IUPACmethyl (4R,5R)-5-[benzyl-[(2S)-1-oxopropan-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)C=O
InChIInChI=1S/C18H23NO6/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/h5-9,11-12,14-15H,10H2,1-4H3/t12-,14+,15+/m0/s1
InChIKeyROHKHGHLCUGGTD-NWANDNLSSA-N
MW349.38 g/mol
LogP1.30
Rot. Bonds6

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

methyl (4R,5R)-5-[benzyl-[(2S)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 10760218) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is methyl (4R,5R)-5-[benzyl-[(2S)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-[benzyl-[(2S)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID10760218
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namemethyl (4R,5R)-5-[benzyl-[(2S)-1-oxopropan-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)C=O
InChIInChI=1S/C18H23NO6/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/h5-9,11-12,14-15H,10H2,1-4H3/t12-,14+,15+/m0/s1
InChIKeyROHKHGHLCUGGTD-NWANDNLSSA-N
XLogP1.30
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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
methyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate
CID 68782562
(4S,5S)-4,5-Bis(acetyloxy)-1-(phenylmethyl)-2-pyrrolidinone
CID 10637302
methyl (4R,5R)-5-[benzyl(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11068002
methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11812484
1-Benzyl-2,5-dioxopyrrolidine-3,4-diyl diacetate
CID 14976990
[(3R,4S)-4-acetyloxy-1-benzyl-2-hydroxy-5-oxopyrrolidin-3-yl] acetate
CID 14976991
(3S)-1-Benzyl-5-oxopyrrolidine-2,3-diyl diacetate
CID 71405910
[(3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 101841170
(4r,5r)-5-[Benzyl-(3-benzyloxy-2-oxo-propyl)-carbamoyl]-2,2-dimethyl-[1,3]dioxolane-4-carboxylic acid methyl ester
CID 129710001
(1r,5r,7r)-3-Benzyl-5-hydroxymethyl-2-oxo-6,8-dioxa-3-aza-bicyclo[3.2.1]octane-7-carboxylic acid methyl ester
CID 129710060

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-[benzyl-[(2S)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-[benzyl-[(2S)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 10760218) is methyl (4R,5R)-5-[benzyl-[(2S)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-[benzyl-[(2S)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-[benzyl-[(2S)-1-oxopropan-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)C=O.
What is the InChIKey of methyl (4R,5R)-5-[benzyl-[(2S)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is ROHKHGHLCUGGTD-NWANDNLSSA-N. The full InChI is InChI=1S/C18H23NO6/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/h5-9,11-12,14-15H,10H2,1-4H3/t12-,14+,15+/m0/s1.
What are the key properties of methyl (4R,5R)-5-[benzyl-[(2S)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5R)-5-[benzyl-[(2S)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-5-[benzyl-[(2S)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 10760218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).