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

C10H19NO4 — CID 175114624

IUPAC3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid
SMILESC=CC(=O)O.CC(OC(N)=O)C(C)(C)C
InChIInChI=1S/C7H15NO2.C3H4O2/c1-5(7(2,3)4)10-6(8)9;1-2-3(4)5/h5H,1-4H3,(H2,8,9);2H,1H2,(H,4,5)
InChIKeyKQHPRECXCXKKSF-UHFFFAOYSA-N
MW217.26 g/mol
LogP1.77
Rot. Bonds2

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

3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid (PubChem CID 175114624) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid
PubChem CID175114624
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Name3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid
SMILESC=CC(=O)O.CC(OC(N)=O)C(C)(C)C
InChIInChI=1S/C7H15NO2.C3H4O2/c1-5(7(2,3)4)10-6(8)9;1-2-3(4)5/h5H,1-4H3,(H2,8,9);2H,1H2,(H,4,5)
InChIKeyKQHPRECXCXKKSF-UHFFFAOYSA-N
XLogP1.77
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 51.77
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;2-methylprop-2-enoic acid
CID 175116337
1-hydroxypropyl carbamate;prop-2-enoic acid
CID 87449677
tris(prop-2-enoic acid);2,2,3-trimethylpentane
CID 175962971
1-isocyanatoethyl carbamate;prop-2-enoic acid
CID 87945469
ethane-1,1,1-triol;tris(prop-2-enoic acid)
CID 159443056
2-hydroperoxy-2-methylpropane;prop-2-enoic acid
CID 158563698
2,2-dimethylpropanoic acid;prop-2-enoic acid
CID 88656753
tris(propan-2-ol);prop-2-enoic acid;titanium
CID 19993431
tert-butyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132453
(2,2-dimethyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 161076585
carbamic acid;prop-2-enoic acid;hydrate
CID 174529556
chloromethane;chromium;prop-2-enoic acid
CID 174311629

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid?
The IUPAC name of 3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid (CID 175114624) is 3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid.
What is the SMILES notation for 3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid?
The canonical SMILES for 3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid is C=CC(=O)O.CC(OC(N)=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid?
The InChIKey is KQHPRECXCXKKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2.C3H4O2/c1-5(7(2,3)4)10-6(8)9;1-2-3(4)5/h5H,1-4H3,(H2,8,9);2H,1H2,(H,4,5).
What are the key properties of 3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid?
3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid has a molecular weight of 217.26 g/mol, XLogP of 1.77, 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;prop-2-enoic acid is sourced from PubChem (CID 175114624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).