methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate

C12H18N2O2S — CID 106489927

IUPACmethyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate
SMILESCOC(=O)C(CN)(Cc1nccs1)CC1CC1
InChIInChI=1S/C12H18N2O2S/c1-16-11(15)12(8-13,6-9-2-3-9)7-10-14-4-5-17-10/h4-5,9H,2-3,6-8,13H2,1H3
InChIKeyQGOFNTZPYNKKLM-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.60
Rot. Bonds6

About methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate

methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate (PubChem CID 106489927) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate
PubChem CID106489927
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Namemethyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate
SMILESCOC(=O)C(CN)(Cc1nccs1)CC1CC1
InChIInChI=1S/C12H18N2O2S/c1-16-11(15)12(8-13,6-9-2-3-9)7-10-14-4-5-17-10/h4-5,9H,2-3,6-8,13H2,1H3
InChIKeyQGOFNTZPYNKKLM-UHFFFAOYSA-N
XLogP1.60
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate (CID 106489927) is methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate is COC(=O)C(CN)(Cc1nccs1)CC1CC1.
What is the InChIKey of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate?
The InChIKey is QGOFNTZPYNKKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-16-11(15)12(8-13,6-9-2-3-9)7-10-14-4-5-17-10/h4-5,9H,2-3,6-8,13H2,1H3.
What are the key properties of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate?
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate has a molecular weight of 254.35 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate is sourced from PubChem (CID 106489927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).