[2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate

C12H19IN2O4 — CID 163942816

IUPAC[2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate
SMILESC=NC(=O)C(CC)(COC(=O)C(C)(C)C)C(=O)NI
InChIInChI=1S/C12H19IN2O4/c1-6-12(8(16)14-5,9(17)15-13)7-19-10(18)11(2,3)4/h5-7H2,1-4H3,(H,15,17)
InChIKeyRSMJIZFSVXZNNF-UHFFFAOYSA-N
MW382.20 g/mol
LogP1.67
Rot. Bonds5

About [2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate

[2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate (PubChem CID 163942816) has the molecular formula C12H19IN2O4 and a molecular weight of 382.20 g/mol. Its IUPAC name is [2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate
PubChem CID163942816
Molecular FormulaC12H19IN2O4
Molecular Weight382.20 g/mol
Exact Mass382.04
IUPAC Name[2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate
SMILESC=NC(=O)C(CC)(COC(=O)C(C)(C)C)C(=O)NI
InChIInChI=1S/C12H19IN2O4/c1-6-12(8(16)14-5,9(17)15-13)7-19-10(18)11(2,3)4/h5-7H2,1-4H3,(H,15,17)
InChIKeyRSMJIZFSVXZNNF-UHFFFAOYSA-N
XLogP1.67
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate
CID 88990098
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
(2-hydroxy-2-methylpropyl) 2,2-dimethylpropanoate
CID 10583373
(3-ethoxy-2-hydroxy-2-methyl-3-oxopropyl) 2,2-dimethylpropanoate
CID 58354404
azidomethane;ethyl 2,2-dimethylpropanoate;phosphane
CID 161474918
(methylideneamino) 2,2-dimethylpropanoate
CID 141484489
carbamic acid;2,2-dimethylpropyl 2,2-dimethylpropanoate
CID 175568582
[2-(2,2-dimethylpropanoyloxymethyl)-2-(hydroxyamino)pent-4-enyl] 2,2-dimethylpropanoate
CID 172708004
2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid
CID 58112903
(2,2-difluoro-2-methylsulfonylethyl) 2,2-dimethylpropanoate
CID 143779600
ethyl 2,2-dimethylpropanoate;2-oxopropanoic acid
CID 157432719
(3-chloro-2,2-dimethyl-3-oxopropyl) 2,2-dimethylpropanoate
CID 123416365

Frequently Asked Questions

What is the IUPAC name of [2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate (CID 163942816) is [2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate is C=NC(=O)C(CC)(COC(=O)C(C)(C)C)C(=O)NI.
What is the InChIKey of [2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate?
The InChIKey is RSMJIZFSVXZNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN2O4/c1-6-12(8(16)14-5,9(17)15-13)7-19-10(18)11(2,3)4/h5-7H2,1-4H3,(H,15,17).
What are the key properties of [2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate?
[2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate has a molecular weight of 382.20 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(iodocarbamoyl)-2-(methylidenecarbamoyl)butyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 163942816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).