methyl 4-amino-3-pyridin-3-ylhexanoate

C12H18N2O2 — CID 66097725

IUPACmethyl 4-amino-3-pyridin-3-ylhexanoate
SMILESCCC(N)C(CC(=O)OC)c1cccnc1
InChIInChI=1S/C12H18N2O2/c1-3-11(13)10(7-12(15)16-2)9-5-4-6-14-8-9/h4-6,8,10-11H,3,7,13H2,1-2H3
InChIKeyCMRSDXHENHNTKH-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.47
Rot. Bonds5

About methyl 4-amino-3-pyridin-3-ylhexanoate

methyl 4-amino-3-pyridin-3-ylhexanoate (PubChem CID 66097725) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl 4-amino-3-pyridin-3-ylhexanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-pyridin-3-ylhexanoate
PubChem CID66097725
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl 4-amino-3-pyridin-3-ylhexanoate
SMILESCCC(N)C(CC(=O)OC)c1cccnc1
InChIInChI=1S/C12H18N2O2/c1-3-11(13)10(7-12(15)16-2)9-5-4-6-14-8-9/h4-6,8,10-11H,3,7,13H2,1-2H3
InChIKeyCMRSDXHENHNTKH-UHFFFAOYSA-N
XLogP1.47
TPSA65.21 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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate
CID 158321669
methyl 4-amino-3-(furan-3-yl)hexanoate
CID 66097088
methyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235647
methyl 4-amino-3-pyrimidin-4-ylhexanoate
CID 66097506
methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate
CID 66096264
methyl 4-amino-3-(3,5-dimethylphenyl)hexanoate
CID 66096673
methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate
CID 140629631
methyl 3-(1-pyridin-3-ylethylamino)butanoate
CID 43537085
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224
ethyl 3-pyridin-3-ylpentanoate
CID 171747994
methyl (5S)-5-amino-5-pyridin-3-ylpentanoate
CID 52951908
1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane
CID 143402441

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-pyridin-3-ylhexanoate?
The IUPAC name of methyl 4-amino-3-pyridin-3-ylhexanoate (CID 66097725) is methyl 4-amino-3-pyridin-3-ylhexanoate.
What is the SMILES notation for methyl 4-amino-3-pyridin-3-ylhexanoate?
The canonical SMILES for methyl 4-amino-3-pyridin-3-ylhexanoate is CCC(N)C(CC(=O)OC)c1cccnc1.
What is the InChIKey of methyl 4-amino-3-pyridin-3-ylhexanoate?
The InChIKey is CMRSDXHENHNTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-11(13)10(7-12(15)16-2)9-5-4-6-14-8-9/h4-6,8,10-11H,3,7,13H2,1-2H3.
What are the key properties of methyl 4-amino-3-pyridin-3-ylhexanoate?
methyl 4-amino-3-pyridin-3-ylhexanoate has a molecular weight of 222.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-pyridin-3-ylhexanoate is sourced from PubChem (CID 66097725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).