ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate

C12H22N2O2 — CID 80547527

IUPACethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNCCN1CCCC1
InChIInChI=1S/C12H22N2O2/c1-2-16-12(15)6-5-7-13-8-11-14-9-3-4-10-14/h5-6,13H,2-4,7-11H2,1H3/b6-5+
InChIKeyKHXDCSMJIJKCDU-AATRIKPKSA-N
MW226.32 g/mol
LogP0.79
Rot. Bonds7

About ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate

ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate (PubChem CID 80547527) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
PubChem CID80547527
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
SMILESCCOC(=O)/C=C/CNCCN1CCCC1
InChIInChI=1S/C12H22N2O2/c1-2-16-12(15)6-5-7-13-8-11-14-9-3-4-10-14/h5-6,13H,2-4,7-11H2,1H3/b6-5+
InChIKeyKHXDCSMJIJKCDU-AATRIKPKSA-N
XLogP0.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(3-morpholin-4-ylpropylamino)but-2-enoate
CID 80548151
ethyl 3-(2-pyrrolidin-1-ylethylamino)propanoate
CID 46318531
ethyl (E)-4-(2-carbamoyloxyethylamino)but-2-enoate
CID 83211256
ethyl (E)-4-[2-(1-methylpyrazol-4-yl)ethylamino]but-2-enoate
CID 80689070
ethyl (E)-4-[2-[cyclopentyl(methyl)amino]ethylamino]but-2-enoate
CID 80547894
(E)-4-(3-pyrrolidin-1-ylpropylamino)but-2-enoic acid
CID 103250636
methyl 2-ethyl-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate
CID 103248832
ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
CID 80547563
ethyl (E)-4-[3-[cyclohexyl(methyl)amino]propylamino]but-2-enoate
CID 80547560
ethyl (E)-4-[3-[methyl(propan-2-yl)amino]propylamino]but-2-enoate
CID 106036662
ethyl (E)-4-[(3-hydroxy-4-methoxybutyl)amino]but-2-enoate
CID 106246467
ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
CID 80549639

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate (CID 80547527) is ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate is CCOC(=O)/C=C/CNCCN1CCCC1.
What is the InChIKey of ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate?
The InChIKey is KHXDCSMJIJKCDU-AATRIKPKSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-2-16-12(15)6-5-7-13-8-11-14-9-3-4-10-14/h5-6,13H,2-4,7-11H2,1H3/b6-5+.
What are the key properties of ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate?
ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-pyrrolidin-1-ylethylamino)but-2-enoate is sourced from PubChem (CID 80547527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).