butyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate

C12H20N2O5 — CID 175048672

IUPACbutyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)N=C=O.CCCCOC(N)=O
InChIInChI=1S/C7H9NO3.C5H11NO2/c1-5(2)7(10)11-6(3)8-4-9;1-2-3-4-8-5(6)7/h6H,1H2,2-3H3;2-4H2,1H3,(H2,6,7)
InChIKeyRABAMVMCSMQZDN-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.67
Rot. Bonds6

About butyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate

butyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate (PubChem CID 175048672) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is butyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate
PubChem CID175048672
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Namebutyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)N=C=O.CCCCOC(N)=O
InChIInChI=1S/C7H9NO3.C5H11NO2/c1-5(2)7(10)11-6(3)8-4-9;1-2-3-4-8-5(6)7/h6H,1H2,2-3H3;2-4H2,1H3,(H2,6,7)
InChIKeyRABAMVMCSMQZDN-UHFFFAOYSA-N
XLogP1.67
TPSA108.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-isocyanatoethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 174742154
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
(1-butoxy-1-oxopropan-2-yl) 2-methylprop-2-enoate
CID 58027740
butyl 2-methylprop-2-enoate;isocyanic acid
CID 172766023
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl carbamate;phosphane
CID 174948771
butyl carbamate;hydrochloride
CID 88609650
butyl carbamate;hydroiodide
CID 161347358
butyl 2-isocyanato-3-methylbutanoate
CID 89171487

Frequently Asked Questions

What is the IUPAC name of butyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate?
The IUPAC name of butyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate (CID 175048672) is butyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate?
The canonical SMILES for butyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)N=C=O.CCCCOC(N)=O.
What is the InChIKey of butyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate?
The InChIKey is RABAMVMCSMQZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3.C5H11NO2/c1-5(2)7(10)11-6(3)8-4-9;1-2-3-4-8-5(6)7/h6H,1H2,2-3H3;2-4H2,1H3,(H2,6,7).
What are the key properties of butyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate?
butyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl carbamate;1-isocyanatoethyl 2-methylprop-2-enoate is sourced from PubChem (CID 175048672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).