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

C12H21NO3 — CID 88854711

IUPAC[2,2-dimethyl-3-(prop-2-enoylamino)propyl] 2-methylpropanoate
SMILESC=CC(=O)NCC(C)(C)COC(=O)C(C)C
InChIInChI=1S/C12H21NO3/c1-6-10(14)13-7-12(4,5)8-16-11(15)9(2)3/h6,9H,1,7-8H2,2-5H3,(H,13,14)
InChIKeyNWXGPUGUMBOREZ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.51
Rot. Bonds6

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

[2,2-dimethyl-3-(prop-2-enoylamino)propyl] 2-methylpropanoate (PubChem CID 88854711) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is [2,2-dimethyl-3-(prop-2-enoylamino)propyl] 2-methylpropanoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(prop-2-enoylamino)propyl] 2-methylpropanoate
PubChem CID88854711
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name[2,2-dimethyl-3-(prop-2-enoylamino)propyl] 2-methylpropanoate
SMILESC=CC(=O)NCC(C)(C)COC(=O)C(C)C
InChIInChI=1S/C12H21NO3/c1-6-10(14)13-7-12(4,5)8-16-11(15)9(2)3/h6,9H,1,7-8H2,2-5H3,(H,13,14)
InChIKeyNWXGPUGUMBOREZ-UHFFFAOYSA-N
XLogP1.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.51
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] 2-methylpropanoate?
The IUPAC name of [2,2-dimethyl-3-(prop-2-enoylamino)propyl] 2-methylpropanoate (CID 88854711) is [2,2-dimethyl-3-(prop-2-enoylamino)propyl] 2-methylpropanoate.
What is the SMILES notation for [2,2-dimethyl-3-(prop-2-enoylamino)propyl] 2-methylpropanoate?
The canonical SMILES for [2,2-dimethyl-3-(prop-2-enoylamino)propyl] 2-methylpropanoate is C=CC(=O)NCC(C)(C)COC(=O)C(C)C.
What is the InChIKey of [2,2-dimethyl-3-(prop-2-enoylamino)propyl] 2-methylpropanoate?
The InChIKey is NWXGPUGUMBOREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-10(14)13-7-12(4,5)8-16-11(15)9(2)3/h6,9H,1,7-8H2,2-5H3,(H,13,14).
What are the key properties of [2,2-dimethyl-3-(prop-2-enoylamino)propyl] 2-methylpropanoate?
[2,2-dimethyl-3-(prop-2-enoylamino)propyl] 2-methylpropanoate has a molecular weight of 227.30 g/mol, XLogP of 1.51, 6 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] 2-methylpropanoate is sourced from PubChem (CID 88854711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).