3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid

C11H21NO4 — CID 175116337

IUPAC3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(OC(N)=O)C(C)(C)C
InChIInChI=1S/C7H15NO2.C4H6O2/c1-5(7(2,3)4)10-6(8)9;1-3(2)4(5)6/h5H,1-4H3,(H2,8,9);1H2,2H3,(H,5,6)
InChIKeyKCHOXIKGFYKRBS-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.16
Rot. Bonds2

About 3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid

3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid (PubChem CID 175116337) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid
PubChem CID175116337
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CC(OC(N)=O)C(C)(C)C
InChIInChI=1S/C7H15NO2.C4H6O2/c1-5(7(2,3)4)10-6(8)9;1-3(2)4(5)6/h5H,1-4H3,(H2,8,9);1H2,2H3,(H,5,6)
InChIKeyKCHOXIKGFYKRBS-UHFFFAOYSA-N
XLogP2.16
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid
CID 175114624
methyl carbamate;2-methylprop-2-enoic acid
CID 118388900
2-methylprop-2-enamide;2-methylprop-2-enoic acid;propan-2-one
CID 159159357
2-hydroxypropyl carbamate;2-methylprop-2-enoic acid
CID 19939665
2-aminopropanamide;2-methylprop-2-enoic acid;hydrochloride
CID 175162079
1-aminoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174390329
methanol;2-methylprop-2-enoic acid;propan-2-one
CID 174711674
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tetrakis(2-methylprop-2-enoic acid)
CID 158865662
[(4R)-4-amino-2,2-dimethylpentan-3-yl] carbamate
CID 87581677
[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate
CID 157440334
3,3-dimethylbutan-2-yloxycarbonyl acetate
CID 12601439
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid?
The IUPAC name of 3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid (CID 175116337) is 3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid.
What is the SMILES notation for 3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid?
The canonical SMILES for 3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CC(OC(N)=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid?
The InChIKey is KCHOXIKGFYKRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.C4H6O2/c1-5(7(2,3)4)10-6(8)9;1-3(2)4(5)6/h5H,1-4H3,(H2,8,9);1H2,2H3,(H,5,6).
What are the key properties of 3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid?
3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid has a molecular weight of 231.29 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl carbamate;2-methylprop-2-enoic acid is sourced from PubChem (CID 175116337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).