methyl (3S)-3-amino-3-pyridin-4-ylbutanoate

C10H14N2O2 — CID 97049448

IUPACmethyl (3S)-3-amino-3-pyridin-4-ylbutanoate
SMILESCOC(=O)C[C@](C)(N)c1ccncc1
InChIInChI=1S/C10H14N2O2/c1-10(11,7-9(13)14-2)8-3-5-12-6-4-8/h3-6H,7,11H2,1-2H3/t10-/m0/s1
InChIKeyMCQWPQSPVCNQAJ-JTQLQIEISA-N
MW194.23 g/mol
LogP0.82
Rot. Bonds3

About methyl (3S)-3-amino-3-pyridin-4-ylbutanoate

methyl (3S)-3-amino-3-pyridin-4-ylbutanoate (PubChem CID 97049448) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-pyridin-4-ylbutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-pyridin-4-ylbutanoate
PubChem CID97049448
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Namemethyl (3S)-3-amino-3-pyridin-4-ylbutanoate
SMILESCOC(=O)C[C@](C)(N)c1ccncc1
InChIInChI=1S/C10H14N2O2/c1-10(11,7-9(13)14-2)8-3-5-12-6-4-8/h3-6H,7,11H2,1-2H3/t10-/m0/s1
InChIKeyMCQWPQSPVCNQAJ-JTQLQIEISA-N
XLogP0.82
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Pyridin-4-yl)propanoic acid
CID 233243
L-4-Pyridylalanine
CID 7009701
Ethyl 3-pyridylacetate
CID 96490
3-(3-Pyridyl)alanine
CID 152953
Sulcatin
CID 10329907
Methyl pyridine-3-acetate
CID 96475
Methyl 4-pyridylacetate
CID 122482
methyl (E)-7-phenyl-7-(3-pyridyl)-6-heptenoate
CID 13417302
Ethyl (E)-7-phenyl-7-(3-pyridyl)-6-heptenoate
CID 13417304
3-Amino-3-(pyridin-3-yl)propanoic acid
CID 3606547
Methyl 3-(pyridin-3-yl)propanoate
CID 10329646
6-[(Pyridin-4-ylmethyl)amino]hexanoic acid
CID 3240263

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-pyridin-4-ylbutanoate?
The IUPAC name of methyl (3S)-3-amino-3-pyridin-4-ylbutanoate (CID 97049448) is methyl (3S)-3-amino-3-pyridin-4-ylbutanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-pyridin-4-ylbutanoate?
The canonical SMILES for methyl (3S)-3-amino-3-pyridin-4-ylbutanoate is COC(=O)C[C@](C)(N)c1ccncc1.
What is the InChIKey of methyl (3S)-3-amino-3-pyridin-4-ylbutanoate?
The InChIKey is MCQWPQSPVCNQAJ-JTQLQIEISA-N. The full InChI is InChI=1S/C10H14N2O2/c1-10(11,7-9(13)14-2)8-3-5-12-6-4-8/h3-6H,7,11H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-pyridin-4-ylbutanoate?
methyl (3S)-3-amino-3-pyridin-4-ylbutanoate has a molecular weight of 194.23 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-pyridin-4-ylbutanoate is sourced from PubChem (CID 97049448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).