ethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate

C14H20N2O2 — CID 134162113

IUPACethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate
SMILESCCOC(=O)CC(NCc1ccncc1)C1CC1
InChIInChI=1S/C14H20N2O2/c1-2-18-14(17)9-13(12-3-4-12)16-10-11-5-7-15-8-6-11/h5-8,12-13,16H,2-4,9-10H2,1H3
InChIKeyZEBKSVHJXADAMW-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.90
Rot. Bonds7

About ethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate

ethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate (PubChem CID 134162113) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate
PubChem CID134162113
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate
SMILESCCOC(=O)CC(NCc1ccncc1)C1CC1
InChIInChI=1S/C14H20N2O2/c1-2-18-14(17)9-13(12-3-4-12)16-10-11-5-7-15-8-6-11/h5-8,12-13,16H,2-4,9-10H2,1H3
InChIKeyZEBKSVHJXADAMW-UHFFFAOYSA-N
XLogP1.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-cyclopropyl-3-[(4-methoxyphenyl)methylamino]propanoate
CID 134161996
methyl 3-(benzylamino)-3-cyclopropylpropanoate
CID 134161981
3-cyclopropyl-3-(pyridin-4-ylmethylamino)propan-1-ol
CID 111457420
methyl (2S)-2-(pyridin-4-ylmethylamino)propanoate
CID 43230288
methyl 3-cyclopentyl-3-[(4-fluorophenyl)methylamino]propanoate
CID 58000258
methyl (3R)-3-(pyridin-4-ylmethylamino)butanoate
CID 93105938
diethyl 2-(pyridin-4-ylmethyl)butanedioate
CID 14982424
ethyl 4-[4-[1-cyclopentyl-2-oxo-2-(pyridin-4-ylmethylamino)ethyl]piperazin-1-yl]-4-oxobutanoate
CID 42842419
1-cyclopropyl-N-ethyl-2-pyridin-4-ylethanamine
CID 63355352
ethyl 5-hydroxy-3-oxo-5-pyridin-4-ylpentanoate
CID 71733856
2,4-dimethylpentan-3-yl (3S)-3-(benzylamino)-3-cyclohexylpropanoate
CID 53234209
ethyl 2-[cyclopropyl(pyridin-4-ylmethyl)amino]acetate
CID 60697552

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate?
The IUPAC name of ethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate (CID 134162113) is ethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate.
What is the SMILES notation for ethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate?
The canonical SMILES for ethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate is CCOC(=O)CC(NCc1ccncc1)C1CC1.
What is the InChIKey of ethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate?
The InChIKey is ZEBKSVHJXADAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-18-14(17)9-13(12-3-4-12)16-10-11-5-7-15-8-6-11/h5-8,12-13,16H,2-4,9-10H2,1H3.
What are the key properties of ethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate?
ethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate has a molecular weight of 248.33 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-3-(pyridin-4-ylmethylamino)propanoate is sourced from PubChem (CID 134162113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).