methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate

C12H18N2O2 — CID 140629631

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

About methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate

methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate (PubChem CID 140629631) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate
PubChem CID140629631
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate
SMILESCOC(=O)CC(NC(C)C)c1cccnc1
InChIInChI=1S/C12H18N2O2/c1-9(2)14-11(7-12(15)16-3)10-5-4-6-13-8-10/h4-6,8-9,11,14H,7H2,1-3H3
InChIKeyHDCHTSUXUPEZSW-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

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Related Compounds

methyl 3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-3-pyridin-3-ylpropanoate
CID 15544536
methyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235647
methyl 3-(1-pyridin-3-ylethylamino)butanoate
CID 43537085
methyl 4-amino-3-pyridin-3-ylhexanoate
CID 66097725
2,3-dihydroxybutanedioic acid;methyl (3S)-3-amino-3-pyridin-3-ylpropanoate
CID 158321669
ethyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235826
ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 70248930
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
methyl (3R)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-3-pyridin-3-ylpropanoate
CID 96558332
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848
1-O-tert-butyl 5-O-methyl 3-phenyl-2-pyridin-3-ylpentanedioate;methylphosphane
CID 143402441
methyl 3-(4-chlorophenyl)-3-(pyridine-3-carbonylamino)propanoate
CID 45139943

Frequently Asked Questions

What is the IUPAC name of methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate (CID 140629631) is methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate is COC(=O)CC(NC(C)C)c1cccnc1.
What is the InChIKey of methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate?
The InChIKey is HDCHTSUXUPEZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9(2)14-11(7-12(15)16-3)10-5-4-6-13-8-10/h4-6,8-9,11,14H,7H2,1-3H3.
What are the key properties of methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate?
methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate 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-(propan-2-ylamino)-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 140629631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).