methyl 4-methyl-4-(prop-2-enoylamino)pentanoate

C10H17NO3 — CID 139695074

IUPACmethyl 4-methyl-4-(prop-2-enoylamino)pentanoate
SMILESC=CC(=O)NC(C)(C)CCC(=O)OC
InChIInChI=1S/C10H17NO3/c1-5-8(12)11-10(2,3)7-6-9(13)14-4/h5H,1,6-7H2,2-4H3,(H,11,12)
InChIKeyGKARDLHFKPRTSC-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.02
Rot. Bonds5

About methyl 4-methyl-4-(prop-2-enoylamino)pentanoate

methyl 4-methyl-4-(prop-2-enoylamino)pentanoate (PubChem CID 139695074) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is methyl 4-methyl-4-(prop-2-enoylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-4-(prop-2-enoylamino)pentanoate
PubChem CID139695074
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namemethyl 4-methyl-4-(prop-2-enoylamino)pentanoate
SMILESC=CC(=O)NC(C)(C)CCC(=O)OC
InChIInChI=1S/C10H17NO3/c1-5-8(12)11-10(2,3)7-6-9(13)14-4/h5H,1,6-7H2,2-4H3,(H,11,12)
InChIKeyGKARDLHFKPRTSC-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
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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Related Compounds

Methyl 4-acetamido-4-methylpentanoate
CID 154707019
Methyl 4-methyl-4-(2-methylprop-2-enoylamino)pentanoate
CID 23181795
4-Methyl-4-(prop-2-enoylamino)pentanoic acid
CID 62042886
4-Methyl-4-(2-methylprop-2-enoylamino)pentanoic acid
CID 87770345
2,2,4-Trimethyl-4-(prop-2-enoylamino)pentanoic acid
CID 130312877
Ethane;methyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate
CID 144821759
Methyl 2,2,4-trimethyl-4-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]pentanoate
CID 144821760
Methyl 2-methyl-2-(prop-2-enoylamino)pentanoate
CID 43623975
4-(But-2-enoylamino)-4-methylpentanoic acid
CID 76931886

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-4-(prop-2-enoylamino)pentanoate?
The IUPAC name of methyl 4-methyl-4-(prop-2-enoylamino)pentanoate (CID 139695074) is methyl 4-methyl-4-(prop-2-enoylamino)pentanoate.
What is the SMILES notation for methyl 4-methyl-4-(prop-2-enoylamino)pentanoate?
The canonical SMILES for methyl 4-methyl-4-(prop-2-enoylamino)pentanoate is C=CC(=O)NC(C)(C)CCC(=O)OC.
What is the InChIKey of methyl 4-methyl-4-(prop-2-enoylamino)pentanoate?
The InChIKey is GKARDLHFKPRTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-8(12)11-10(2,3)7-6-9(13)14-4/h5H,1,6-7H2,2-4H3,(H,11,12).
What are the key properties of methyl 4-methyl-4-(prop-2-enoylamino)pentanoate?
methyl 4-methyl-4-(prop-2-enoylamino)pentanoate has a molecular weight of 199.25 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-4-(prop-2-enoylamino)pentanoate is sourced from PubChem (CID 139695074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).