pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate

C14H22N2O2 — CID 122155433

IUPACpyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCC(C)C[C@H](CN)CC(=O)OCc1cccnc1
InChIInChI=1S/C14H22N2O2/c1-11(2)6-13(8-15)7-14(17)18-10-12-4-3-5-16-9-12/h3-5,9,11,13H,6-8,10,15H2,1-2H3/t13-/m0/s1
InChIKeyIURWIWMLEGWSCP-ZDUSSCGKSA-N
MW250.34 g/mol
LogP2.14
Rot. Bonds7

About pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate

pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate (PubChem CID 122155433) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate
PubChem CID122155433
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namepyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate
SMILESCC(C)C[C@H](CN)CC(=O)OCc1cccnc1
InChIInChI=1S/C14H22N2O2/c1-11(2)6-13(8-15)7-14(17)18-10-12-4-3-5-16-9-12/h3-5,9,11,13H,6-8,10,15H2,1-2H3/t13-/m0/s1
InChIKeyIURWIWMLEGWSCP-ZDUSSCGKSA-N
XLogP2.14
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

pyridin-3-ylmethyl 4-methylpentanoate
CID 14009314
(4-bromophenyl)methyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 82824340
pyridin-3-ylmethyl 24-methylpentacosanoate
CID 91704198
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
CID 70449179
pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate
CID 91700200
[3-(dimethylcarbamoyl)phenyl]methyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122155424
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
pyridin-3-ylmethyl 18-fluorooctadecanoate
CID 91704219
pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate
CID 140969676
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172
pyridin-3-ylmethyl 9-methyltetradecanoate
CID 91700055

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The IUPAC name of pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate (CID 122155433) is pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate.
What is the SMILES notation for pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The canonical SMILES for pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate is CC(C)C[C@H](CN)CC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate?
The InChIKey is IURWIWMLEGWSCP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-11(2)6-13(8-15)7-14(17)18-10-12-4-3-5-16-9-12/h3-5,9,11,13H,6-8,10,15H2,1-2H3/t13-/m0/s1.
What are the key properties of pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate?
pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate has a molecular weight of 250.34 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate is sourced from PubChem (CID 122155433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).