ethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate

C11H21NO4 — CID 107865377

IUPACethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC(CC)(CO)CO
InChIInChI=1S/C11H21NO4/c1-3-11(8-13,9-14)12-7-5-6-10(15)16-4-2/h5-6,12-14H,3-4,7-9H2,1-2H3/b6-5+
InChIKeyFOXGPBBBORHJDK-AATRIKPKSA-N
MW231.29 g/mol
LogP-0.17
Rot. Bonds8

About ethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate

ethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate (PubChem CID 107865377) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate
PubChem CID107865377
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nameethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC(CC)(CO)CO
InChIInChI=1S/C11H21NO4/c1-3-11(8-13,9-14)12-7-5-6-10(15)16-4-2/h5-6,12-14H,3-4,7-9H2,1-2H3/b6-5+
InChIKeyFOXGPBBBORHJDK-AATRIKPKSA-N
XLogP-0.17
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]but-2-enoate
CID 114164855
ethyl (Z)-pent-2-enoate
CID 11332473
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
CID 88935582
CID 88935582
ethyl (E)-4-[(2-amino-2-oxoethoxy)amino]but-2-enoate
CID 112673752
ethyl 4-chlorobut-2-enoate
CID 71354151
ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458
ethyl 5-hydroxy-4,4-dimethylpent-2-enoate
CID 54252815
ethyl (E)-5,5,5-trifluoropent-2-enoate
CID 15104041
ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate
CID 83211256

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate (CID 107865377) is ethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate is CCOC(=O)/C=C/CNC(CC)(CO)CO.
What is the InChIKey of ethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate?
The InChIKey is FOXGPBBBORHJDK-AATRIKPKSA-N. The full InChI is InChI=1S/C11H21NO4/c1-3-11(8-13,9-14)12-7-5-6-10(15)16-4-2/h5-6,12-14H,3-4,7-9H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate?
ethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate has a molecular weight of 231.29 g/mol, XLogP of -0.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]but-2-enoate is sourced from PubChem (CID 107865377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).