2,2-dimethylpropyl N-(oxomethylidene)carbamate

C7H11NO3 — CID 22163539

IUPAC2,2-dimethylpropyl N-(oxomethylidene)carbamate
SMILESCC(C)(C)COC(=O)N=C=O
InChIInChI=1S/C7H11NO3/c1-7(2,3)4-11-6(10)8-5-9/h4H2,1-3H3
InChIKeyQJANGNCJFLCNRD-UHFFFAOYSA-N
MW157.17 g/mol
LogP1.50
Rot. Bonds1

About 2,2-dimethylpropyl N-(oxomethylidene)carbamate

2,2-dimethylpropyl N-(oxomethylidene)carbamate (PubChem CID 22163539) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-(oxomethylidene)carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-(oxomethylidene)carbamate
PubChem CID22163539
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name2,2-dimethylpropyl N-(oxomethylidene)carbamate
SMILESCC(C)(C)COC(=O)N=C=O
InChIInChI=1S/C7H11NO3/c1-7(2,3)4-11-6(10)8-5-9/h4H2,1-3H3
InChIKeyQJANGNCJFLCNRD-UHFFFAOYSA-N
XLogP1.50
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropyl acetate
CID 13552
2-chlorobutan-2-yl N-(oxomethylidene)carbamate
CID 71444585
2,2-dimethylpropyl carboniodidate
CID 71320370
bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate
CID 22241877
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
2-chloroethyl 2,2-dimethylpropyl carbonate
CID 91693115
2,2-dimethylpropyl 2-cyanoacetate
CID 19389183
bis(2,2-dimethylpropyl) 2,3-dipropylbutanedioate
CID 141062839
2,2-dimethylpropyl 2,2-dichloroacetate
CID 545775
2,2-dimethylpropyl 2,2-bis(sulfanyl)acetate
CID 57167978
2,2-dimethylpropyl (2R)-2-aminopropanoate
CID 86662579
2,2-dimethylpropyl 2,2-dichloropropanoate
CID 90264258

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-(oxomethylidene)carbamate?
The IUPAC name of 2,2-dimethylpropyl N-(oxomethylidene)carbamate (CID 22163539) is 2,2-dimethylpropyl N-(oxomethylidene)carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-(oxomethylidene)carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-(oxomethylidene)carbamate is CC(C)(C)COC(=O)N=C=O.
What is the InChIKey of 2,2-dimethylpropyl N-(oxomethylidene)carbamate?
The InChIKey is QJANGNCJFLCNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-7(2,3)4-11-6(10)8-5-9/h4H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl N-(oxomethylidene)carbamate?
2,2-dimethylpropyl N-(oxomethylidene)carbamate has a molecular weight of 157.17 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-(oxomethylidene)carbamate is sourced from PubChem (CID 22163539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).