ethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate

C13H18N2O2 — CID 103258974

IUPACethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate
SMILESC=C(CN[C@H](C)c1ccncc1)C(=O)OCC
InChIInChI=1S/C13H18N2O2/c1-4-17-13(16)10(2)9-15-11(3)12-5-7-14-8-6-12/h5-8,11,15H,2,4,9H2,1,3H3/t11-/m1/s1
InChIKeyUSLGDRVAHWVAOG-LLVKDONJSA-N
MW234.30 g/mol
LogP1.85
Rot. Bonds6

About ethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate

ethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate (PubChem CID 103258974) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is ethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate
PubChem CID103258974
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nameethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate
SMILESC=C(CN[C@H](C)c1ccncc1)C(=O)OCC
InChIInChI=1S/C13H18N2O2/c1-4-17-13(16)10(2)9-15-11(3)12-5-7-14-8-6-12/h5-8,11,15H,2,4,9H2,1,3H3/t11-/m1/s1
InChIKeyUSLGDRVAHWVAOG-LLVKDONJSA-N
XLogP1.85
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.85
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 2-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]prop-2-enoate
CID 103258390
ethyl 2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]prop-2-enoate
CID 103257818
ethyl 2-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]prop-2-enoate
CID 103257333
2-(1-pyridin-4-ylethylamino)acetamide
CID 16775752
N,N-dimethyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]acetamide
CID 81405917
N-ethyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]acetamide
CID 81409863
N-carbamoyl-2-[[(1S)-1-pyridin-4-ylethyl]amino]acetamide
CID 81410117
ethyl 2-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]prop-2-enoate
CID 103255501
N-pentan-2-yl-2-(1-pyridin-4-ylethylamino)acetamide
CID 60693847
methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate
CID 81410031
N'-hydroxy-2-(1-pyridin-4-ylethylamino)ethanimidamide
CID 77029615
3-ethoxy-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 7273097

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate (CID 103258974) is ethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate is C=C(CN[C@H](C)c1ccncc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate?
The InChIKey is USLGDRVAHWVAOG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-17-13(16)10(2)9-15-11(3)12-5-7-14-8-6-12/h5-8,11,15H,2,4,9H2,1,3H3/t11-/m1/s1.
What are the key properties of ethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate?
ethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate has a molecular weight of 234.30 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]prop-2-enoate is sourced from PubChem (CID 103258974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).