methane;methyl N-(3-methyl-2-oxobutyl)carbamate;N-(3-methyl-2-oxobutyl)acetamide

C17H38N2O5 — CID 162245001

IUPACmethane;methyl N-(3-methyl-2-oxobutyl)carbamate;N-(3-methyl-2-oxobutyl)acetamide
SMILESC.C.C.CC(=O)NCC(=O)C(C)C.COC(=O)NCC(=O)C(C)C
InChIInChI=1S/C7H13NO3.C7H13NO2.3CH4/c1-5(2)6(9)4-8-7(10)11-3;1-5(2)7(10)4-8-6(3)9;;;/h5H,4H2,1-3H3,(H,8,10);5H,4H2,1-3H3,(H,8,9);3*1H4
InChIKeyZXFFKEDQLDFMIW-UHFFFAOYSA-N
MW350.50 g/mol
LogP2.82
Rot. Bonds6

About methane;methyl N-(3-methyl-2-oxobutyl)carbamate;N-(3-methyl-2-oxobutyl)acetamide

methane;methyl N-(3-methyl-2-oxobutyl)carbamate;N-(3-methyl-2-oxobutyl)acetamide (PubChem CID 162245001) has the molecular formula C17H38N2O5 and a molecular weight of 350.50 g/mol. Its IUPAC name is methane;methyl N-(3-methyl-2-oxobutyl)carbamate;N-(3-methyl-2-oxobutyl)acetamide.

Molecular Properties

Compound Namemethane;methyl N-(3-methyl-2-oxobutyl)carbamate;N-(3-methyl-2-oxobutyl)acetamide
PubChem CID162245001
Molecular FormulaC17H38N2O5
Molecular Weight350.50 g/mol
Exact Mass350.28
IUPAC Namemethane;methyl N-(3-methyl-2-oxobutyl)carbamate;N-(3-methyl-2-oxobutyl)acetamide
SMILESC.C.C.CC(=O)NCC(=O)C(C)C.COC(=O)NCC(=O)C(C)C
InChIInChI=1S/C7H13NO3.C7H13NO2.3CH4/c1-5(2)6(9)4-8-7(10)11-3;1-5(2)7(10)4-8-6(3)9;;;/h5H,4H2,1-3H3,(H,8,10);5H,4H2,1-3H3,(H,8,9);3*1H4
InChIKeyZXFFKEDQLDFMIW-UHFFFAOYSA-N
XLogP2.82
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methyl-2-oxobutyl)urea
CID 20600814
methyl N-(3-acetamido-2-hydroxypropyl)carbamate
CID 23527594
methyl 2-(methoxycarbonylamino)acetate
CID 14133519
1-(1-hydroxyethenylamino)-3-methylbutan-2-one
CID 178093816
N-(4-methyl-3-oxopentyl)acetamide
CID 20600831
1-N,4-N-bis(3-methyl-2-oxobutyl)cyclohexane-1,4-dicarboxamide
CID 59440307
N-(3-methyl-2-oxopentyl)acetamide;molecular hydrogen
CID 143718494
methyl N-(2-iodo-2-oxoethyl)carbamate
CID 90151465
1-amino-3-(3-methyl-2-oxobutyl)urea
CID 163254583
N-(3-methyl-2-oxobutyl)cyclobutanecarboxamide
CID 64996921
methyl 2-[(2-acetamidoacetyl)amino]propanoate
CID 3128467
N-(3-methyl-2-oxobutyl)formamide
CID 64997253

Frequently Asked Questions

What is the IUPAC name of methane;methyl N-(3-methyl-2-oxobutyl)carbamate;N-(3-methyl-2-oxobutyl)acetamide?
The IUPAC name of methane;methyl N-(3-methyl-2-oxobutyl)carbamate;N-(3-methyl-2-oxobutyl)acetamide (CID 162245001) is methane;methyl N-(3-methyl-2-oxobutyl)carbamate;N-(3-methyl-2-oxobutyl)acetamide.
What is the SMILES notation for methane;methyl N-(3-methyl-2-oxobutyl)carbamate;N-(3-methyl-2-oxobutyl)acetamide?
The canonical SMILES for methane;methyl N-(3-methyl-2-oxobutyl)carbamate;N-(3-methyl-2-oxobutyl)acetamide is C.C.C.CC(=O)NCC(=O)C(C)C.COC(=O)NCC(=O)C(C)C.
What is the InChIKey of methane;methyl N-(3-methyl-2-oxobutyl)carbamate;N-(3-methyl-2-oxobutyl)acetamide?
The InChIKey is ZXFFKEDQLDFMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3.C7H13NO2.3CH4/c1-5(2)6(9)4-8-7(10)11-3;1-5(2)7(10)4-8-6(3)9;;;/h5H,4H2,1-3H3,(H,8,10);5H,4H2,1-3H3,(H,8,9);3*1H4.
What are the key properties of methane;methyl N-(3-methyl-2-oxobutyl)carbamate;N-(3-methyl-2-oxobutyl)acetamide?
methane;methyl N-(3-methyl-2-oxobutyl)carbamate;N-(3-methyl-2-oxobutyl)acetamide has a molecular weight of 350.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl N-(3-methyl-2-oxobutyl)carbamate;N-(3-methyl-2-oxobutyl)acetamide is sourced from PubChem (CID 162245001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).