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

C13H20N2O2 — CID 81404347

IUPACmethyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
SMILESCOC(=O)C(C)C(C)N[C@H](C)c1cccnc1
InChIInChI=1S/C13H20N2O2/c1-9(13(16)17-4)10(2)15-11(3)12-6-5-7-14-8-12/h5-11,15H,1-4H3/t9?,10?,11-/m1/s1
InChIKeyGIWREPQAZULUPW-VQXHTEKXSA-N
MW236.31 g/mol
LogP1.93
Rot. Bonds5

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

methyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate (PubChem CID 81404347) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
PubChem CID81404347
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Namemethyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
SMILESCOC(=O)C(C)C(C)N[C@H](C)c1cccnc1
InChIInChI=1S/C13H20N2O2/c1-9(13(16)17-4)10(2)15-11(3)12-6-5-7-14-8-12/h5-11,15H,1-4H3/t9?,10?,11-/m1/s1
InChIKeyGIWREPQAZULUPW-VQXHTEKXSA-N
XLogP1.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 115353559
methyl 3-(1-pyridin-3-ylethylamino)butanoate
CID 43537085
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848
methyl (2S)-2-hydroxy-2-pyridin-3-ylacetate;hydrochloride
CID 146049161
N-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]propanamide
CID 81404603
methyl (E)-3-[[(1R)-1-pyridin-3-ylethyl]amino]prop-2-enoate
CID 103258260
[4-[1-[[(1R)-1-pyridin-3-ylethyl]amino]ethyl]phenyl]urea
CID 81392080
(1S)-1-phenyl-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 11413502
methyl 3-oxo-2-pyridin-3-ylbutanoate
CID 54382614
N-propan-2-yl-2-[[(1R)-1-pyridin-3-ylethyl]amino]propanamide
CID 81404015
methyl (2S)-3-amino-2-pyridin-3-ylpropanoate
CID 57242808
1-(4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 81407071

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate?
The IUPAC name of methyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate (CID 81404347) is methyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate.
What is the SMILES notation for methyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate?
The canonical SMILES for methyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate is COC(=O)C(C)C(C)N[C@H](C)c1cccnc1.
What is the InChIKey of methyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate?
The InChIKey is GIWREPQAZULUPW-VQXHTEKXSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(13(16)17-4)10(2)15-11(3)12-6-5-7-14-8-12/h5-11,15H,1-4H3/t9?,10?,11-/m1/s1.
What are the key properties of methyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate?
methyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate has a molecular weight of 236.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate is sourced from PubChem (CID 81404347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).