methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate

C12H18N2O2 — CID 81410031

IUPACmethyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate
SMILESCOC(=O)C(C)CN[C@@H](C)c1ccncc1
InChIInChI=1S/C12H18N2O2/c1-9(12(15)16-3)8-14-10(2)11-4-6-13-7-5-11/h4-7,9-10,14H,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyIWBCJNNBESRUIZ-AXDSSHIGSA-N
MW222.29 g/mol
LogP1.54
Rot. Bonds5

About methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate

methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate (PubChem CID 81410031) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate
PubChem CID81410031
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate
SMILESCOC(=O)C(C)CN[C@@H](C)c1ccncc1
InChIInChI=1S/C12H18N2O2/c1-9(12(15)16-3)8-14-10(2)11-4-6-13-7-5-11/h4-7,9-10,14H,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyIWBCJNNBESRUIZ-AXDSSHIGSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81351963
methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81354159
methyl 3-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81359899
methyl 3-[1-(4-methoxyphenyl)ethylamino]-2-methylpropanoate
CID 66244071
2-acetamido-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoic acid
CID 81410723
2-(1-pyridin-4-ylethylamino)acetamide
CID 16775752
3-hydroxy-4-[[(1R)-1-pyridin-4-ylethyl]amino]butanoic acid
CID 103258978
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
3-methyl-1-(1-pyridin-4-ylethylamino)pentan-2-ol
CID 115880427
methyl 2-[[(1S)-1-pyridin-4-ylethyl]amino]hexanoate
CID 103258897
(2R)-1-(1-pyridin-4-ylethylamino)butan-2-ol
CID 75444116
3,3,3-trifluoro-2-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]propanoic acid
CID 103258965

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate (CID 81410031) is methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate is COC(=O)C(C)CN[C@@H](C)c1ccncc1.
What is the InChIKey of methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate?
The InChIKey is IWBCJNNBESRUIZ-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9(12(15)16-3)8-14-10(2)11-4-6-13-7-5-11/h4-7,9-10,14H,8H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate?
methyl 2-methyl-3-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate has a molecular weight of 222.29 g/mol, XLogP of 1.54, 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-[[(1S)-1-pyridin-4-ylethyl]amino]propanoate is sourced from PubChem (CID 81410031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).