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

C24H27NO6 — CID 10717273

IUPACmethyl (4R,5R)-5-[benzyl-[(2R)-1-oxo-3-phenylpropan-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=O)Cc1ccccc1
InChIInChI=1S/C24H27NO6/c1-24(2)30-20(21(31-24)23(28)29-3)22(27)25(15-18-12-8-5-9-13-18)19(16-26)14-17-10-6-4-7-11-17/h4-13,16,19-21H,14-15H2,1-3H3/t19-,20-,21-/m1/s1
InChIKeyKMGPZMOJUNPMDG-NJDAHSKKSA-N
MW425.48 g/mol
LogP2.52
Rot. Bonds8

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

methyl (4R,5R)-5-[benzyl-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 10717273) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is methyl (4R,5R)-5-[benzyl-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-[benzyl-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID10717273
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Namemethyl (4R,5R)-5-[benzyl-[(2R)-1-oxo-3-phenylpropan-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=O)Cc1ccccc1
InChIInChI=1S/C24H27NO6/c1-24(2)30-20(21(31-24)23(28)29-3)22(27)25(15-18-12-8-5-9-13-18)19(16-26)14-17-10-6-4-7-11-17/h4-13,16,19-21H,14-15H2,1-3H3/t19-,20-,21-/m1/s1
InChIKeyKMGPZMOJUNPMDG-NJDAHSKKSA-N
XLogP2.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.52
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 (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
[(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
[(2R)-2-[(4R,5S)-3-benzhydryl-4-formyl-2-oxo-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate
CID 134841601
methyl (4S,5S)-5-[benzyl(phenacyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134864326
[(3S,4R)-4-acetyloxy-1-benzyl-2-(4-fluorophenyl)-5-oxopyrrolidin-3-yl] acetate
CID 101841168
methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10502597
methyl (1R,4S,5S,7R)-3-benzyl-2-oxo-4-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 10521999
methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10569936
methyl (4R,5R)-5-[benzyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10622398
methyl (4R,5R)-5-[benzyl-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10670058

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-[benzyl-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-[benzyl-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 10717273) is methyl (4R,5R)-5-[benzyl-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-[benzyl-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-[benzyl-[(2R)-1-oxo-3-phenylpropan-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=O)Cc1ccccc1.
What is the InChIKey of methyl (4R,5R)-5-[benzyl-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is KMGPZMOJUNPMDG-NJDAHSKKSA-N. The full InChI is InChI=1S/C24H27NO6/c1-24(2)30-20(21(31-24)23(28)29-3)22(27)25(15-18-12-8-5-9-13-18)19(16-26)14-17-10-6-4-7-11-17/h4-13,16,19-21H,14-15H2,1-3H3/t19-,20-,21-/m1/s1.
What are the key properties of methyl (4R,5R)-5-[benzyl-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5R)-5-[benzyl-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 425.48 g/mol, XLogP of 2.52, 8 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-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 10717273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).