tert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate

C10H14ClNO2S — CID 67395535

IUPACtert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1sc(CN)cc1Cl
InChIInChI=1S/C10H14ClNO2S/c1-10(2,3)14-9(13)8-7(11)4-6(5-12)15-8/h4H,5,12H2,1-3H3
InChIKeyBVJQOYCGHZVYAG-UHFFFAOYSA-N
MW247.75 g/mol
LogP2.82
Rot. Bonds2

About tert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate

tert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate (PubChem CID 67395535) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is tert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate
PubChem CID67395535
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC Nametert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1sc(CN)cc1Cl
InChIInChI=1S/C10H14ClNO2S/c1-10(2,3)14-9(13)8-7(11)4-6(5-12)15-8/h4H,5,12H2,1-3H3
InChIKeyBVJQOYCGHZVYAG-UHFFFAOYSA-N
XLogP2.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(aminomethyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 63628843
tert-butyl (NZ)-N-[amino-[5-(aminomethyl)-2-fluorothiophen-3-yl]methylidene]carbamate
CID 163225730
methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate
CID 70070197
tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
CID 119081516
tert-butyl N-[[5-(aminomethyl)thiophen-2-yl]methyl]carbamate
CID 59708483
tert-butyl 5-(2-aminoethyl)thiophene-2-carboxylate;hydrochloride
CID 67398215
tert-butyl 4-(bromomethyl)-2,6-dichlorobenzoate
CID 146627364
tert-butyl (5-chlorothiophen-2-yl)methyl carbonate
CID 175192164
tert-butyl 3-amino-5-(2,4,5-trimethylfuran-3-yl)thiophene-2-carboxylate
CID 116687098
tert-butyl 3-amino-5-(2,5-dimethylfuran-3-yl)thiophene-2-carboxylate
CID 116687017
tert-butyl 3-(aminomethyl)-5-fluorobenzoate
CID 90281909
tert-butyl 2-(aminomethyl)pyridine-4-carboxylate
CID 114325005

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate?
The IUPAC name of tert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate (CID 67395535) is tert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate?
The canonical SMILES for tert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate is CC(C)(C)OC(=O)c1sc(CN)cc1Cl.
What is the InChIKey of tert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate?
The InChIKey is BVJQOYCGHZVYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO2S/c1-10(2,3)14-9(13)8-7(11)4-6(5-12)15-8/h4H,5,12H2,1-3H3.
What are the key properties of tert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate?
tert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate has a molecular weight of 247.75 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(aminomethyl)-3-chlorothiophene-2-carboxylate is sourced from PubChem (CID 67395535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).