2-methylbutan-2-yl 3-(prop-2-enoylamino)propanoate

C11H19NO3 — CID 59270025

IUPAC2-methylbutan-2-yl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OC(C)(C)CC
InChIInChI=1S/C11H19NO3/c1-5-9(13)12-8-7-10(14)15-11(3,4)6-2/h5H,1,6-8H2,2-4H3,(H,12,13)
InChIKeySVPQRLOWFYVCOD-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.41
Rot. Bonds6

About 2-methylbutan-2-yl 3-(prop-2-enoylamino)propanoate

2-methylbutan-2-yl 3-(prop-2-enoylamino)propanoate (PubChem CID 59270025) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3-(prop-2-enoylamino)propanoate
PubChem CID59270025
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-methylbutan-2-yl 3-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NCCC(=O)OC(C)(C)CC
InChIInChI=1S/C11H19NO3/c1-5-9(13)12-8-7-10(14)15-11(3,4)6-2/h5H,1,6-8H2,2-4H3,(H,12,13)
InChIKeySVPQRLOWFYVCOD-UHFFFAOYSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.41
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 3-(prop-2-enamido)propanoate
CID 15609289
beta-Alanine, N-acryloyl-, isobutyl ester
CID 91692684
beta-Alanine, N-acryloyl-, butyl ester
CID 91692696
tert-Butyl 3-[(prop-2-en-1-yl)amino]propanoate
CID 46318511
beta-Alanine, N-acryloyl-, isohexyl ester
CID 91692683
Boc-aminoethyl acrylamide
CID 156024528
Ethyl 3-(prop-2-enoylamino)propanoate
CID 54444341
2-Ethoxyethyl 3-(prop-2-enoylamino)propanoate
CID 58986390
Tert-butyl 3-(2-methylprop-2-enoylamino)propanoate
CID 59532872
Propan-2-yl 3-(prop-2-enoylamino)propanoate
CID 59532921
(E)-methyl 4-(2-(tert-butoxycarbonyl)ethylamino)-4-oxobut-2-enoate
CID 86678235
Azane;[2,3-dimethyl-4-(prop-2-enoylamino)butan-2-yl] acetate
CID 87146798

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 3-(prop-2-enoylamino)propanoate?
The IUPAC name of 2-methylbutan-2-yl 3-(prop-2-enoylamino)propanoate (CID 59270025) is 2-methylbutan-2-yl 3-(prop-2-enoylamino)propanoate.
What is the SMILES notation for 2-methylbutan-2-yl 3-(prop-2-enoylamino)propanoate?
The canonical SMILES for 2-methylbutan-2-yl 3-(prop-2-enoylamino)propanoate is C=CC(=O)NCCC(=O)OC(C)(C)CC.
What is the InChIKey of 2-methylbutan-2-yl 3-(prop-2-enoylamino)propanoate?
The InChIKey is SVPQRLOWFYVCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-9(13)12-8-7-10(14)15-11(3,4)6-2/h5H,1,6-8H2,2-4H3,(H,12,13).
What are the key properties of 2-methylbutan-2-yl 3-(prop-2-enoylamino)propanoate?
2-methylbutan-2-yl 3-(prop-2-enoylamino)propanoate has a molecular weight of 213.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 59270025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).