methyl 3-(1-pyridin-3-ylethylamino)butanoate

C12H18N2O2 — CID 43537085

IUPACmethyl 3-(1-pyridin-3-ylethylamino)butanoate
SMILESCOC(=O)CC(C)NC(C)c1cccnc1
InChIInChI=1S/C12H18N2O2/c1-9(7-12(15)16-3)14-10(2)11-5-4-6-13-8-11/h4-6,8-10,14H,7H2,1-3H3
InChIKeyPYIXZNZYMBOCBK-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.68
Rot. Bonds5

About methyl 3-(1-pyridin-3-ylethylamino)butanoate

methyl 3-(1-pyridin-3-ylethylamino)butanoate (PubChem CID 43537085) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl 3-(1-pyridin-3-ylethylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-(1-pyridin-3-ylethylamino)butanoate
PubChem CID43537085
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl 3-(1-pyridin-3-ylethylamino)butanoate
SMILESCOC(=O)CC(C)NC(C)c1cccnc1
InChIInChI=1S/C12H18N2O2/c1-9(7-12(15)16-3)14-10(2)11-5-4-6-13-8-11/h4-6,8-10,14H,7H2,1-3H3
InChIKeyPYIXZNZYMBOCBK-UHFFFAOYSA-N
XLogP1.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(1-pyridin-3-ylethylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate
CID 140629631
methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate
CID 15544536
methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 115353559
4-methyl-N-(1-pyridin-3-ylethyl)pentan-2-amine
CID 43203538
methyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 81404347
1-ethylsulfonyl-N-[(1S)-1-pyridin-3-ylethyl]propan-2-amine
CID 113350765
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848
methyl 3-[1-(4-methylphenyl)ethylamino]butanoate
CID 54963886
2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate
CID 158321669
(4S)-4-[[(1S)-1-pyridin-3-ylethyl]amino]pentan-1-ol
CID 97051673
1-methylsulfonyl-N-(1-pyridin-3-ylethyl)propan-2-amine
CID 64631940
1-methylsulfonyl-N-[(1R)-1-pyridin-3-ylethyl]propan-2-amine
CID 81405088

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-pyridin-3-ylethylamino)butanoate?
The IUPAC name of methyl 3-(1-pyridin-3-ylethylamino)butanoate (CID 43537085) is methyl 3-(1-pyridin-3-ylethylamino)butanoate.
What is the SMILES notation for methyl 3-(1-pyridin-3-ylethylamino)butanoate?
The canonical SMILES for methyl 3-(1-pyridin-3-ylethylamino)butanoate is COC(=O)CC(C)NC(C)c1cccnc1.
What is the InChIKey of methyl 3-(1-pyridin-3-ylethylamino)butanoate?
The InChIKey is PYIXZNZYMBOCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9(7-12(15)16-3)14-10(2)11-5-4-6-13-8-11/h4-6,8-10,14H,7H2,1-3H3.
What are the key properties of methyl 3-(1-pyridin-3-ylethylamino)butanoate?
methyl 3-(1-pyridin-3-ylethylamino)butanoate has a molecular weight of 222.29 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-pyridin-3-ylethylamino)butanoate is sourced from PubChem (CID 43537085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).