ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate

C9H17NO2 — CID 171480672

IUPACethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate
SMILESCCOC(=O)C(C)=CNC(C)C
InChIInChI=1S/C9H17NO2/c1-5-12-9(11)8(4)6-10-7(2)3/h6-7,10H,5H2,1-4H3
InChIKeyXPUSOYWRLZVNEA-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.45
Rot. Bonds4

About ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate

ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate (PubChem CID 171480672) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate
PubChem CID171480672
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate
SMILESCCOC(=O)C(C)=CNC(C)C
InChIInChI=1S/C9H17NO2/c1-5-12-9(11)8(4)6-10-7(2)3/h6-7,10H,5H2,1-4H3
InChIKeyXPUSOYWRLZVNEA-UHFFFAOYSA-N
XLogP1.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.45
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

ethyl (E)-2,4-dimethylhex-2-enoate
CID 12550546
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
CID 53392007
ethyl (E,4R)-4-acetyloxy-2-methylpent-2-enoate
CID 10488247
ethyl 2,5-dimethyl-4-(methylamino)hex-2-enoate;hydrochloride
CID 138108121
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
ethyl (E)-2-methylpent-2-enoate
CID 6436311
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
ethyl 2-methyl-3-silylprop-2-enoate
CID 173118701
ethyl 2-methyl-4-(propylamino)pent-2-enoate
CID 146443436
ethyl (E)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 102101774
ethyl (E)-2-methyl-3-(2-methylpropoxy)prop-2-enoate
CID 153430214

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate?
The IUPAC name of ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate (CID 171480672) is ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate.
What is the SMILES notation for ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate?
The canonical SMILES for ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate is CCOC(=O)C(C)=CNC(C)C.
What is the InChIKey of ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate?
The InChIKey is XPUSOYWRLZVNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-12-9(11)8(4)6-10-7(2)3/h6-7,10H,5H2,1-4H3.
What are the key properties of ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate?
ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(propan-2-ylamino)prop-2-enoate is sourced from PubChem (CID 171480672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).