[2,2-dimethyl-3-(prop-2-enoylamino)propyl] acetate

C10H17NO3 — CID 88855035

IUPAC[2,2-dimethyl-3-(prop-2-enoylamino)propyl] acetate
SMILESC=CC(=O)NCC(C)(C)COC(C)=O
InChIInChI=1S/C10H17NO3/c1-5-9(13)11-6-10(3,4)7-14-8(2)12/h5H,1,6-7H2,2-4H3,(H,11,13)
InChIKeyKGJOKSZZZKFDJQ-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.88
Rot. Bonds5

About [2,2-dimethyl-3-(prop-2-enoylamino)propyl] acetate

[2,2-dimethyl-3-(prop-2-enoylamino)propyl] acetate (PubChem CID 88855035) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is [2,2-dimethyl-3-(prop-2-enoylamino)propyl] acetate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(prop-2-enoylamino)propyl] acetate
PubChem CID88855035
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name[2,2-dimethyl-3-(prop-2-enoylamino)propyl] acetate
SMILESC=CC(=O)NCC(C)(C)COC(C)=O
InChIInChI=1S/C10H17NO3/c1-5-9(13)11-6-10(3,4)7-14-8(2)12/h5H,1,6-7H2,2-4H3,(H,11,13)
InChIKeyKGJOKSZZZKFDJQ-UHFFFAOYSA-N
XLogP0.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(prop-2-enoylamino)propyl] acetate?
The IUPAC name of [2,2-dimethyl-3-(prop-2-enoylamino)propyl] acetate (CID 88855035) is [2,2-dimethyl-3-(prop-2-enoylamino)propyl] acetate.
What is the SMILES notation for [2,2-dimethyl-3-(prop-2-enoylamino)propyl] acetate?
The canonical SMILES for [2,2-dimethyl-3-(prop-2-enoylamino)propyl] acetate is C=CC(=O)NCC(C)(C)COC(C)=O.
What is the InChIKey of [2,2-dimethyl-3-(prop-2-enoylamino)propyl] acetate?
The InChIKey is KGJOKSZZZKFDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-9(13)11-6-10(3,4)7-14-8(2)12/h5H,1,6-7H2,2-4H3,(H,11,13).
What are the key properties of [2,2-dimethyl-3-(prop-2-enoylamino)propyl] acetate?
[2,2-dimethyl-3-(prop-2-enoylamino)propyl] acetate has a molecular weight of 199.25 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(prop-2-enoylamino)propyl] acetate is sourced from PubChem (CID 88855035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).