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

C19H27NO7 — CID 11794218

IUPACmethyl (4R,5R)-5-[benzyl(2,2-dimethoxyethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N(Cc1ccccc1)CC(OC)OC
InChIInChI=1S/C19H27NO7/c1-19(2)26-15(16(27-19)18(22)25-5)17(21)20(12-14(23-3)24-4)11-13-9-7-6-8-10-13/h6-10,14-16H,11-12H2,1-5H3/t15-,16-/m1/s1
InChIKeyDJCGWFDPILKXIK-HZPDHXFCSA-N
MW381.43 g/mol
LogP1.33
Rot. Bonds8

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

methyl (4R,5R)-5-[benzyl(2,2-dimethoxyethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 11794218) has the molecular formula C19H27NO7 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl (4R,5R)-5-[benzyl(2,2-dimethoxyethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-[benzyl(2,2-dimethoxyethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID11794218
Molecular FormulaC19H27NO7
Molecular Weight381.43 g/mol
Exact Mass381.18
IUPAC Namemethyl (4R,5R)-5-[benzyl(2,2-dimethoxyethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N(Cc1ccccc1)CC(OC)OC
InChIInChI=1S/C19H27NO7/c1-19(2)26-15(16(27-19)18(22)25-5)17(21)20(12-14(23-3)24-4)11-13-9-7-6-8-10-13/h6-10,14-16H,11-12H2,1-5H3/t15-,16-/m1/s1
InChIKeyDJCGWFDPILKXIK-HZPDHXFCSA-N
XLogP1.33
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-[benzyl(2,2-dimethoxyethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-[benzyl(2,2-dimethoxyethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 11794218) is methyl (4R,5R)-5-[benzyl(2,2-dimethoxyethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-[benzyl(2,2-dimethoxyethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-[benzyl(2,2-dimethoxyethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)N(Cc1ccccc1)CC(OC)OC.
What is the InChIKey of methyl (4R,5R)-5-[benzyl(2,2-dimethoxyethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is DJCGWFDPILKXIK-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H27NO7/c1-19(2)26-15(16(27-19)18(22)25-5)17(21)20(12-14(23-3)24-4)11-13-9-7-6-8-10-13/h6-10,14-16H,11-12H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of methyl (4R,5R)-5-[benzyl(2,2-dimethoxyethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5R)-5-[benzyl(2,2-dimethoxyethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 1.33, 8 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-dimethoxyethyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 11794218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).