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

C23H25NO6 — CID 134864326

IUPACmethyl (4S,5S)-5-[benzyl(phenacyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)N(CC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H25NO6/c1-23(2)29-19(20(30-23)22(27)28-3)21(26)24(14-16-10-6-4-7-11-16)15-18(25)17-12-8-5-9-13-17/h4-13,19-20H,14-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyCAEVOWRNQUYYNN-PMACEKPBSA-N
MW411.45 g/mol
LogP2.59
Rot. Bonds7

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

methyl (4S,5S)-5-[benzyl(phenacyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 134864326) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is methyl (4S,5S)-5-[benzyl(phenacyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-5-[benzyl(phenacyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID134864326
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Namemethyl (4S,5S)-5-[benzyl(phenacyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)N(CC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H25NO6/c1-23(2)29-19(20(30-23)22(27)28-3)21(26)24(14-16-10-6-4-7-11-16)15-18(25)17-12-8-5-9-13-17/h4-13,19-20H,14-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyCAEVOWRNQUYYNN-PMACEKPBSA-N
XLogP2.59
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-Oxooxolan-3-yl) 2-[(4-phenylbenzoyl)amino]acetate
CID 3885827
methyl (4R,5R)-5-[benzyl(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11068002
2-[Benzyl-[[5-(ethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone
CID 134864157
2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone
CID 134864327
methyl (4R,5R)-5-[benzyl-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10502597
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
methyl (4R,5R)-5-[benzyl-[(2R)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10717273
methyl (4R,5R)-5-[benzyl-[(2S)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10760218
methyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10813723
[(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone
CID 10947331
methyl (4R,5R)-5-[benzyl-[(2R)-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11792069

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-5-[benzyl(phenacyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4S,5S)-5-[benzyl(phenacyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 134864326) is methyl (4S,5S)-5-[benzyl(phenacyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-5-[benzyl(phenacyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-5-[benzyl(phenacyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@H]1OC(C)(C)O[C@@H]1C(=O)N(CC(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (4S,5S)-5-[benzyl(phenacyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is CAEVOWRNQUYYNN-PMACEKPBSA-N. The full InChI is InChI=1S/C23H25NO6/c1-23(2)29-19(20(30-23)22(27)28-3)21(26)24(14-16-10-6-4-7-11-16)15-18(25)17-12-8-5-9-13-17/h4-13,19-20H,14-15H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of methyl (4S,5S)-5-[benzyl(phenacyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4S,5S)-5-[benzyl(phenacyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-5-[benzyl(phenacyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 134864326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).