methyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate

C10H18N2O4 — CID 135464020

IUPACmethyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate
SMILESCOC(=O)C(=C(O)OC)/C(N)=N/CC(C)C
InChIInChI=1S/C10H18N2O4/c1-6(2)5-12-8(11)7(9(13)15-3)10(14)16-4/h6,13H,5H2,1-4H3,(H2,11,12)
InChIKeyCITDDAZHWKJFIT-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.59
Rot. Bonds5

About methyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate

methyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate (PubChem CID 135464020) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate
PubChem CID135464020
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Namemethyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate
SMILESCOC(=O)C(=C(O)OC)/C(N)=N/CC(C)C
InChIInChI=1S/C10H18N2O4/c1-6(2)5-12-8(11)7(9(13)15-3)10(14)16-4/h6,13H,5H2,1-4H3,(H2,11,12)
InChIKeyCITDDAZHWKJFIT-UHFFFAOYSA-N
XLogP0.59
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate?
The IUPAC name of methyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate (CID 135464020) is methyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate.
What is the SMILES notation for methyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate?
The canonical SMILES for methyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate is COC(=O)C(=C(O)OC)/C(N)=N/CC(C)C.
What is the InChIKey of methyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate?
The InChIKey is CITDDAZHWKJFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-6(2)5-12-8(11)7(9(13)15-3)10(14)16-4/h6,13H,5H2,1-4H3,(H2,11,12).
What are the key properties of methyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate?
methyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate has a molecular weight of 230.26 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate is sourced from PubChem (CID 135464020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).