2-methylpropyl 4-carbamoyloxybut-2-ynoate

C9H13NO4 — CID 22165957

IUPAC2-methylpropyl 4-carbamoyloxybut-2-ynoate
SMILESCC(C)COC(=O)C#CCOC(N)=O
InChIInChI=1S/C9H13NO4/c1-7(2)6-14-8(11)4-3-5-13-9(10)12/h7H,5-6H2,1-2H3,(H2,10,12)
InChIKeyWDDOGTCIFRIFDS-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.28
Rot. Bonds3

About 2-methylpropyl 4-carbamoyloxybut-2-ynoate

2-methylpropyl 4-carbamoyloxybut-2-ynoate (PubChem CID 22165957) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-methylpropyl 4-carbamoyloxybut-2-ynoate.

Molecular Properties

Compound Name2-methylpropyl 4-carbamoyloxybut-2-ynoate
PubChem CID22165957
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-methylpropyl 4-carbamoyloxybut-2-ynoate
SMILESCC(C)COC(=O)C#CCOC(N)=O
InChIInChI=1S/C9H13NO4/c1-7(2)6-14-8(11)4-3-5-13-9(10)12/h7H,5-6H2,1-2H3,(H2,10,12)
InChIKeyWDDOGTCIFRIFDS-UHFFFAOYSA-N
XLogP0.28
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-carbamoyloxybut-2-ynoate?
The IUPAC name of 2-methylpropyl 4-carbamoyloxybut-2-ynoate (CID 22165957) is 2-methylpropyl 4-carbamoyloxybut-2-ynoate.
What is the SMILES notation for 2-methylpropyl 4-carbamoyloxybut-2-ynoate?
The canonical SMILES for 2-methylpropyl 4-carbamoyloxybut-2-ynoate is CC(C)COC(=O)C#CCOC(N)=O.
What is the InChIKey of 2-methylpropyl 4-carbamoyloxybut-2-ynoate?
The InChIKey is WDDOGTCIFRIFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-7(2)6-14-8(11)4-3-5-13-9(10)12/h7H,5-6H2,1-2H3,(H2,10,12).
What are the key properties of 2-methylpropyl 4-carbamoyloxybut-2-ynoate?
2-methylpropyl 4-carbamoyloxybut-2-ynoate has a molecular weight of 199.21 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-carbamoyloxybut-2-ynoate is sourced from PubChem (CID 22165957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).