ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate

C12H18N2O2 — CID 81401378

IUPACethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
SMILESCCOC(=O)CCN[C@@H](C)c1ccccn1
InChIInChI=1S/C12H18N2O2/c1-3-16-12(15)7-9-13-10(2)11-6-4-5-8-14-11/h4-6,8,10,13H,3,7,9H2,1-2H3/t10-/m0/s1
InChIKeyRVOLVNQJZQOEBA-JTQLQIEISA-N
MW222.29 g/mol
LogP1.69
Rot. Bonds6

About ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate

ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate (PubChem CID 81401378) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
PubChem CID81401378
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
SMILESCCOC(=O)CCN[C@@H](C)c1ccccn1
InChIInChI=1S/C12H18N2O2/c1-3-16-12(15)7-9-13-10(2)11-6-4-5-8-14-11/h4-6,8,10,13H,3,7,9H2,1-2H3/t10-/m0/s1
InChIKeyRVOLVNQJZQOEBA-JTQLQIEISA-N
XLogP1.69
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]acetate
CID 81401759
methyl 3-[[(1R)-1-pyridin-2-ylethyl]amino]propanoate
CID 81407588
methyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 81401680
3-[[(1R)-1-pyridin-2-ylethyl]amino]propanoic acid
CID 81406743
ethyl 2-[[[(1R)-1-pyridin-2-ylethyl]amino]methyl]prop-2-enoate
CID 103258390
ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate
CID 81378408
N-phenyl-3-(1-pyridin-2-ylethylamino)propanamide
CID 119106523
ethyl 4-(1-pyrazin-2-ylethylamino)butanoate
CID 64580462
ethyl 2-[[phenyl(pyridin-2-yl)methyl]amino]acetate
CID 60681847
2-ethoxy-2-methyl-N-(1-pyridin-2-ylethyl)propan-1-amine
CID 114941166
methyl 2-bromo-3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate
CID 103258322
tert-butyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]acetate
CID 81402004

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate (CID 81401378) is ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate is CCOC(=O)CCN[C@@H](C)c1ccccn1.
What is the InChIKey of ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate?
The InChIKey is RVOLVNQJZQOEBA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-16-12(15)7-9-13-10(2)11-6-4-5-8-14-11/h4-6,8,10,13H,3,7,9H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate?
ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate has a molecular weight of 222.29 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S)-1-pyridin-2-ylethyl]amino]propanoate is sourced from PubChem (CID 81401378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).