methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate

C9H12N2O2 — CID 130847866

IUPACmethyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1[C@H](C)N
InChIInChI=1S/C9H12N2O2/c1-6(10)8-5-11-4-3-7(8)9(12)13-2/h3-6H,10H2,1-2H3/t6-/m0/s1
InChIKeyDBVCKSOBQJGDDV-LURJTMIESA-N
MW180.21 g/mol
LogP0.89
Rot. Bonds2

About methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate

methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate (PubChem CID 130847866) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate
PubChem CID130847866
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Namemethyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1[C@H](C)N
InChIInChI=1S/C9H12N2O2/c1-6(10)8-5-11-4-3-7(8)9(12)13-2/h3-6H,10H2,1-2H3/t6-/m0/s1
InChIKeyDBVCKSOBQJGDDV-LURJTMIESA-N
XLogP0.89
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 3-(3-bromo-1,2-dihydroxypropyl)pyridine-4-carboxylate
CID 171860452
methyl 3-chloropyridine-4-carboxylate
CID 15324397
methyl 4-(difluoromethyl)pyridine-3-carboxylate
CID 97181391
ethyl 3-propan-2-ylpyridine-4-carboxylate
CID 131699762
methyl 4-propan-2-yloxypyridine-3-carboxylate
CID 132587581
methyl 2-[(1S)-1-aminoethyl]-5-fluorobenzoate
CID 130699725
methyl 4-methylpyridine-3-carboxylate
CID 10877301
methyl 3-carbonochloridoylpyridine-4-carboxylate;hydrochloride
CID 88617430
methyl 4-fluoropyridine-3-carboxylate
CID 46311150
methyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate
CID 130002336
1-(4-methyl-3-pyridinyl)ethanamine
CID 64988869

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate (CID 130847866) is methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate is COC(=O)c1ccncc1[C@H](C)N.
What is the InChIKey of methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate?
The InChIKey is DBVCKSOBQJGDDV-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6(10)8-5-11-4-3-7(8)9(12)13-2/h3-6H,10H2,1-2H3/t6-/m0/s1.
What are the key properties of methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate?
methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate has a molecular weight of 180.21 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate is sourced from PubChem (CID 130847866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).