tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate

C12H16N2O2S — CID 115978305

IUPACtert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(C#N)s1
InChIInChI=1S/C12H16N2O2S/c1-12(2,3)16-11(15)8-14-7-10-5-4-9(6-13)17-10/h4-5,14H,7-8H2,1-3H3
InChIKeyIWTCZPHWPYGBOH-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.05
Rot. Bonds4

About tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate

tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate (PubChem CID 115978305) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate
PubChem CID115978305
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Nametert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate
SMILESCC(C)(C)OC(=O)CNCc1ccc(C#N)s1
InChIInChI=1S/C12H16N2O2S/c1-12(2,3)16-11(15)8-14-7-10-5-4-9(6-13)17-10/h4-5,14H,7-8H2,1-3H3
InChIKeyIWTCZPHWPYGBOH-UHFFFAOYSA-N
XLogP2.05
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(5-cyanothiophen-2-yl)acetate
CID 18506730
tert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide
CID 160927254
tert-butyl N-[[4-[[(5-cyanothiophen-2-yl)methylamino]methyl]phenyl]methyl]-N-methylcarbamate
CID 166200557
tert-butyl N-[2-[(5-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate
CID 103729204
5-[(2-bromoprop-2-enylamino)methyl]thiophene-2-carbonitrile
CID 115675820
5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]thiophene-2-carbonitrile
CID 115675572
tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
CID 113415210
(2S)-3-(5-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142628179
3-[(5-cyanothiophen-2-yl)methylamino]propanamide
CID 115919596
5-[(2-hydroxypropylamino)methyl]thiophene-2-carbonitrile
CID 115675303
tert-butyl 2-(cyanomethylamino)acetate
CID 91827792
tert-butyl 2-[[4-(methoxymethyl)phenyl]methylamino]acetate
CID 112731298

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate?
The IUPAC name of tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate (CID 115978305) is tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate?
The canonical SMILES for tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate is CC(C)(C)OC(=O)CNCc1ccc(C#N)s1.
What is the InChIKey of tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate?
The InChIKey is IWTCZPHWPYGBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-12(2,3)16-11(15)8-14-7-10-5-4-9(6-13)17-10/h4-5,14H,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate?
tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate has a molecular weight of 252.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate is sourced from PubChem (CID 115978305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).