ethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate

C13H22N2O2S — CID 106488186

IUPACethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate
SMILESCCCC(CN)(Cc1nc(C)cs1)C(=O)OCC
InChIInChI=1S/C13H22N2O2S/c1-4-6-13(9-14,12(16)17-5-2)7-11-15-10(3)8-18-11/h8H,4-7,9,14H2,1-3H3
InChIKeyRNDITMRZSQHOEQ-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.30
Rot. Bonds7

About ethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate

ethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate (PubChem CID 106488186) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate
PubChem CID106488186
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Nameethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate
SMILESCCCC(CN)(Cc1nc(C)cs1)C(=O)OCC
InChIInChI=1S/C13H22N2O2S/c1-4-6-13(9-14,12(16)17-5-2)7-11-15-10(3)8-18-11/h8H,4-7,9,14H2,1-3H3
InChIKeyRNDITMRZSQHOEQ-UHFFFAOYSA-N
XLogP2.30
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-ol
CID 106506478
ethyl 2-(aminomethyl)-3-(4-methyl-1,3-thiazol-2-yl)-2-phenylpropanoate
CID 106509533
ethyl 2-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-enoate
CID 102639208
ethyl 2-(aminomethyl)-2-[(4-methylphenyl)methyl]pentanoate
CID 106488221
ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate
CID 106488224
ethyl 2-(aminomethyl)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentanoate
CID 106488249
ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate
CID 110465416
ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate
CID 64668560
(4-methyl-1,3-thiazol-2-yl)methyl pentanoate
CID 70669978
dimethyl 2-cyclopentyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]propanedioate
CID 103973108
ethyl 2-(aminomethyl)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)propanoate
CID 106487078
2-amino-2-methyl-N-(4-methyl-1,3-thiazol-2-yl)pentanamide
CID 60849111

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate (CID 106488186) is ethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate is CCCC(CN)(Cc1nc(C)cs1)C(=O)OCC.
What is the InChIKey of ethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate?
The InChIKey is RNDITMRZSQHOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-4-6-13(9-14,12(16)17-5-2)7-11-15-10(3)8-18-11/h8H,4-7,9,14H2,1-3H3.
What are the key properties of ethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate?
ethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate has a molecular weight of 270.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate is sourced from PubChem (CID 106488186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).