methyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C25H31NO7 — CID 10813723

IUPACmethyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N(Cc1ccccc1)C(c1ccccc1)C(OC)OC
InChIInChI=1S/C25H31NO7/c1-25(2)32-20(21(33-25)23(28)29-3)22(27)26(16-17-12-8-6-9-13-17)19(24(30-4)31-5)18-14-10-7-11-15-18/h6-15,19-21,24H,16H2,1-5H3/t19?,20-,21-/m1/s1
InChIKeyTUMDDDFNRAKPNZ-RWLBOTFQSA-N
MW457.52 g/mol
LogP3.07
Rot. Bonds9

About methyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 10813723) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is methyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID10813723
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Namemethyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N(Cc1ccccc1)C(c1ccccc1)C(OC)OC
InChIInChI=1S/C25H31NO7/c1-25(2)32-20(21(33-25)23(28)29-3)22(27)26(16-17-12-8-6-9-13-17)19(24(30-4)31-5)18-14-10-7-11-15-18/h6-15,19-21,24H,16H2,1-5H3/t19?,20-,21-/m1/s1
InChIKeyTUMDDDFNRAKPNZ-RWLBOTFQSA-N
XLogP3.07
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

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CID 46229123
methyl (1R,4S,5R,7R)-3,4-dibenzyl-2-sulfanylidene-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 137653098
Udonitrectag
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CID 46229124
(1R,4S,5R,7R)-3,4-dibenzyl-7-(morpholine-4-carbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
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CID 46229181
(1R,4S,5R,7R)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229182
ethyl 1-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
CID 46229184
ethyl 4-[(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate
CID 46229196
(1R,4S,5R,7R)-N-(2-aminoethyl)-3,4-dibenzyl-N-methyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 10813723) is methyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)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(c1ccccc1)C(OC)OC.
What is the InChIKey of methyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is TUMDDDFNRAKPNZ-RWLBOTFQSA-N. The full InChI is InChI=1S/C25H31NO7/c1-25(2)32-20(21(33-25)23(28)29-3)22(27)26(16-17-12-8-6-9-13-17)19(24(30-4)31-5)18-14-10-7-11-15-18/h6-15,19-21,24H,16H2,1-5H3/t19?,20-,21-/m1/s1.
What are the key properties of methyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 457.52 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-5-[benzyl-(2,2-dimethoxy-1-phenylethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 10813723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).