(carbamoylamino) 2-methylpent-2-enoate

C7H12N2O3 — CID 173054896

IUPAC(carbamoylamino) 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)ONC(N)=O
InChIInChI=1S/C7H12N2O3/c1-3-4-5(2)6(10)12-9-7(8)11/h4H,3H2,1-2H3,(H3,8,9,11)
InChIKeyDKBARTYYBPSIBU-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.47
Rot. Bonds2

About (carbamoylamino) 2-methylpent-2-enoate

(carbamoylamino) 2-methylpent-2-enoate (PubChem CID 173054896) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is (carbamoylamino) 2-methylpent-2-enoate.

Molecular Properties

Compound Name(carbamoylamino) 2-methylpent-2-enoate
PubChem CID173054896
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name(carbamoylamino) 2-methylpent-2-enoate
SMILESCCC=C(C)C(=O)ONC(N)=O
InChIInChI=1S/C7H12N2O3/c1-3-4-5(2)6(10)12-9-7(8)11/h4H,3H2,1-2H3,(H3,8,9,11)
InChIKeyDKBARTYYBPSIBU-UHFFFAOYSA-N
XLogP0.47
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethylamino 2-methylpent-2-enoate
CID 123727023
ethyl (E)-2-methylpent-2-enoate
CID 6436311
carbamoyl 2-methylpent-2-eneperoxoate
CID 173435442
carbamoylcarbamic acid;2-methylpent-2-eneperoxoic acid
CID 174561405
hydroxymethyl (E)-2-methylpent-2-enoate
CID 90459718
chloromethyl 2-methylpent-2-enoate
CID 174869785
2-methylpent-2-enamide
CID 66895957
hydrazinecarbonyl 2-methylpent-2-enoate
CID 173089378
2-hydroxyethyl 2-methylpent-2-enoate
CID 137318053
(cyclohexylamino) 2-methylpent-2-enoate
CID 174632655
trimethyl-[(E)-2-methylpent-2-enoyl]oxyazanium
CID 87439670
3-oxobutanoyl 2-methylpent-2-eneperoxoate
CID 135203619

Frequently Asked Questions

What is the IUPAC name of (carbamoylamino) 2-methylpent-2-enoate?
The IUPAC name of (carbamoylamino) 2-methylpent-2-enoate (CID 173054896) is (carbamoylamino) 2-methylpent-2-enoate.
What is the SMILES notation for (carbamoylamino) 2-methylpent-2-enoate?
The canonical SMILES for (carbamoylamino) 2-methylpent-2-enoate is CCC=C(C)C(=O)ONC(N)=O.
What is the InChIKey of (carbamoylamino) 2-methylpent-2-enoate?
The InChIKey is DKBARTYYBPSIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-3-4-5(2)6(10)12-9-7(8)11/h4H,3H2,1-2H3,(H3,8,9,11).
What are the key properties of (carbamoylamino) 2-methylpent-2-enoate?
(carbamoylamino) 2-methylpent-2-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (carbamoylamino) 2-methylpent-2-enoate is sourced from PubChem (CID 173054896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).