ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate

C13H24N2O2 — CID 81459281

IUPACethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCC(N)C(CC)C1
InChIInChI=1S/C13H24N2O2/c1-3-11-10-15(9-7-12(11)14)8-5-6-13(16)17-4-2/h5-6,11-12H,3-4,7-10,14H2,1-2H3/b6-5+
InChIKeyPOVAWIOJLZHJFD-AATRIKPKSA-N
MW240.35 g/mol
LogP1.16
Rot. Bonds5

About ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate

ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate (PubChem CID 81459281) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate
PubChem CID81459281
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nameethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCC(N)C(CC)C1
InChIInChI=1S/C13H24N2O2/c1-3-11-10-15(9-7-12(11)14)8-5-6-13(16)17-4-2/h5-6,11-12H,3-4,7-10,14H2,1-2H3/b6-5+
InChIKeyPOVAWIOJLZHJFD-AATRIKPKSA-N
XLogP1.16
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
CID 80549043
ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
CID 80549488
ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate
CID 80548987
ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate
CID 80549499
methyl 2-(4-amino-3-ethylpiperidin-1-yl)acetate
CID 81460463
ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate
CID 80548894
ethyl (E)-4-(4,4-diethylpiperidin-1-yl)but-2-enoate
CID 80549192
2-(4-amino-3-ethylpiperidin-1-yl)-N-cyclopropyl-N-methylacetamide
CID 81458982
ethyl (E)-4-(2-ethyl-5-methylpyrrolidin-1-yl)but-2-enoate
CID 83220261
ethyl (E)-4-(8-azaspiro[4.5]decan-8-yl)but-2-enoate
CID 80549264
ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate
CID 80549568
methyl N-[2-(4-amino-3-ethylpiperidin-1-yl)acetyl]carbamate
CID 81460877

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate (CID 81459281) is ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate is CCOC(=O)/C=C/CN1CCC(N)C(CC)C1.
What is the InChIKey of ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate?
The InChIKey is POVAWIOJLZHJFD-AATRIKPKSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-3-11-10-15(9-7-12(11)14)8-5-6-13(16)17-4-2/h5-6,11-12H,3-4,7-10,14H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate?
ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate has a molecular weight of 240.35 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate is sourced from PubChem (CID 81459281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).