methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate

C11H16N2O2 — CID 93105864

IUPACmethyl (3S)-3-(pyridin-2-ylmethylamino)butanoate
SMILESCOC(=O)C[C@H](C)NCc1ccccn1
InChIInChI=1S/C11H16N2O2/c1-9(7-11(14)15-2)13-8-10-5-3-4-6-12-10/h3-6,9,13H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyQVNMELJMEQIBIR-VIFPVBQESA-N
MW208.26 g/mol
LogP1.12
Rot. Bonds5

About methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate

methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate (PubChem CID 93105864) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(pyridin-2-ylmethylamino)butanoate
PubChem CID93105864
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Namemethyl (3S)-3-(pyridin-2-ylmethylamino)butanoate
SMILESCOC(=O)C[C@H](C)NCc1ccccn1
InChIInChI=1S/C11H16N2O2/c1-9(7-11(14)15-2)13-8-10-5-3-4-6-12-10/h3-6,9,13H,7-8H2,1-2H3/t9-/m0/s1
InChIKeyQVNMELJMEQIBIR-VIFPVBQESA-N
XLogP1.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-phenyl-3-(pyridin-2-ylmethylamino)propanoate
CID 139997097
methyl 3-(benzylamino)butanoate
CID 13416927
methyl 2-phenyl-2-(pyridin-2-ylmethylamino)acetate
CID 60647783
methyl (3R)-3-(pyridin-4-ylmethylamino)butanoate
CID 93105938
methyl 2-methyl-3-(pyridin-2-ylmethylamino)propanoate
CID 43398410
1-ethylsulfonyl-N-(pyridin-2-ylmethyl)propan-2-amine
CID 115626100
3-methyl-2-(pyridin-2-ylmethylamino)butanamide
CID 67707485
zinc;bis((2S)-2-(pyridin-2-ylmethylamino)propanoate);hydrate
CID 139144713
N-pentan-2-yl-2-(pyridin-2-ylmethylamino)propanamide
CID 43112506
3-methyl-N-(pyridin-2-ylmethyl)pentan-2-amine
CID 43201494
(2S,3S)-3-methyl-N-(pyridin-2-ylmethyl)pentan-2-amine
CID 28618020
N,N,4-trimethyl-2-(pyridin-2-ylmethylamino)pentanamide
CID 43675023

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate?
The IUPAC name of methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate (CID 93105864) is methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate.
What is the SMILES notation for methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate?
The canonical SMILES for methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate is COC(=O)C[C@H](C)NCc1ccccn1.
What is the InChIKey of methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate?
The InChIKey is QVNMELJMEQIBIR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O2/c1-9(7-11(14)15-2)13-8-10-5-3-4-6-12-10/h3-6,9,13H,7-8H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate?
methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate has a molecular weight of 208.26 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(pyridin-2-ylmethylamino)butanoate is sourced from PubChem (CID 93105864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).