methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate

C12H18N2O2 — CID 115353559

IUPACmethyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
SMILESCCC(N[C@H](C)c1cccnc1)C(=O)OC
InChIInChI=1S/C12H18N2O2/c1-4-11(12(15)16-3)14-9(2)10-6-5-7-13-8-10/h5-9,11,14H,4H2,1-3H3/t9-,11?/m1/s1
InChIKeyZJWMUCDOZCNCOK-BFHBGLAWSA-N
MW222.29 g/mol
LogP1.68
Rot. Bonds5

About methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate

methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate (PubChem CID 115353559) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
PubChem CID115353559
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
SMILESCCC(N[C@H](C)c1cccnc1)C(=O)OC
InChIInChI=1S/C12H18N2O2/c1-4-11(12(15)16-3)14-9(2)10-6-5-7-13-8-10/h5-9,11,14H,4H2,1-3H3/t9-,11?/m1/s1
InChIKeyZJWMUCDOZCNCOK-BFHBGLAWSA-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

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Related Compounds

methyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 81404347
methyl 3-(1-pyridin-3-ylethylamino)butanoate
CID 43537085
methyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate
CID 104953289
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate
CID 113292653
2-amino-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]pentanamide
CID 81405246
N-pentan-3-yl-2-[[(1R)-1-pyridin-3-ylethyl]amino]propanamide
CID 81404259
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848
methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate
CID 115320207
ethyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetate
CID 81405022
1-(4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]propan-1-amine
CID 81407563
ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
CID 101344394

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate?
The IUPAC name of methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate (CID 115353559) is methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate.
What is the SMILES notation for methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate?
The canonical SMILES for methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate is CCC(N[C@H](C)c1cccnc1)C(=O)OC.
What is the InChIKey of methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate?
The InChIKey is ZJWMUCDOZCNCOK-BFHBGLAWSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-11(12(15)16-3)14-9(2)10-6-5-7-13-8-10/h5-9,11,14H,4H2,1-3H3/t9-,11?/m1/s1.
What are the key properties of methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate?
methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]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 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate is sourced from PubChem (CID 115353559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).