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

C18H21NO6 — CID 11068002

IUPACmethyl (4R,5R)-5-[benzyl(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC=C(C=O)N(Cc1ccccc1)C(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)OC
InChIInChI=1S/C18H21NO6/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/h5-9,11,14-15H,1,10H2,2-4H3/t14-,15-/m1/s1
InChIKeyMORXEBVVUOGEOQ-HUUCEWRRSA-N
MW347.37 g/mol
LogP1.42
Rot. Bonds6

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

methyl (4R,5R)-5-[benzyl(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 11068002) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl (4R,5R)-5-[benzyl(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-[benzyl(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID11068002
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namemethyl (4R,5R)-5-[benzyl(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC=C(C=O)N(Cc1ccccc1)C(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)OC
InChIInChI=1S/C18H21NO6/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/h5-9,11,14-15H,1,10H2,2-4H3/t14-,15-/m1/s1
InChIKeyMORXEBVVUOGEOQ-HUUCEWRRSA-N
XLogP1.42
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-[benzyl(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-[benzyl(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 11068002) is methyl (4R,5R)-5-[benzyl(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-[benzyl(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-[benzyl(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is C=C(C=O)N(Cc1ccccc1)C(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)OC.
What is the InChIKey of methyl (4R,5R)-5-[benzyl(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is MORXEBVVUOGEOQ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H21NO6/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/h5-9,11,14-15H,1,10H2,2-4H3/t14-,15-/m1/s1.
What are the key properties of methyl (4R,5R)-5-[benzyl(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5R)-5-[benzyl(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 1.42, 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(3-oxoprop-1-en-2-yl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 11068002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).