[methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate

C18H27NO4 — CID 163945586

IUPAC[methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate
SMILESCC[C@H](C(=O)OCOC(=O)N(C)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C18H27NO4/c1-7-15(18(3,4)5)16(20)22-12-23-17(21)19(6)14-10-8-13(2)9-11-14/h8-11,15H,7,12H2,1-6H3/t15-/m1/s1
InChIKeyAZPOEZHBJYRWOF-OAHLLOKOSA-N
MW321.42 g/mol
LogP4.14
Rot. Bonds5

About [methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate

[methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate (PubChem CID 163945586) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is [methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate
PubChem CID163945586
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name[methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate
SMILESCC[C@H](C(=O)OCOC(=O)N(C)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C18H27NO4/c1-7-15(18(3,4)5)16(20)22-12-23-17(21)19(6)14-10-8-13(2)9-11-14/h8-11,15H,7,12H2,1-6H3/t15-/m1/s1
InChIKeyAZPOEZHBJYRWOF-OAHLLOKOSA-N
XLogP4.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate?
The IUPAC name of [methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate (CID 163945586) is [methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate.
What is the SMILES notation for [methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate?
The canonical SMILES for [methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate is CC[C@H](C(=O)OCOC(=O)N(C)c1ccc(C)cc1)C(C)(C)C.
What is the InChIKey of [methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate?
The InChIKey is AZPOEZHBJYRWOF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27NO4/c1-7-15(18(3,4)5)16(20)22-12-23-17(21)19(6)14-10-8-13(2)9-11-14/h8-11,15H,7,12H2,1-6H3/t15-/m1/s1.
What are the key properties of [methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate?
[methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate has a molecular weight of 321.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-(4-methylphenyl)carbamoyl]oxymethyl (2S)-2-ethyl-3,3-dimethylbutanoate is sourced from PubChem (CID 163945586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).