tert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide

C16H25NO4S — CID 160927254

IUPACtert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide
SMILESCC(C)(C)OC(=O)CNCc1ccc(C(C)(C)C)s1.O=C=O
InChIInChI=1S/C15H25NO2S.CO2/c1-14(2,3)12-8-7-11(19-12)9-16-10-13(17)18-15(4,5)6;2-1-3/h7-8,16H,9-10H2,1-6H3;
InChIKeySSUMWJWVUVGEJS-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide

tert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide (PubChem CID 160927254) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is tert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide.

Molecular Properties

Compound Nametert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide
PubChem CID160927254
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Nametert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide
SMILESCC(C)(C)OC(=O)CNCc1ccc(C(C)(C)C)s1.O=C=O
InChIInChI=1S/C15H25NO2S.CO2/c1-14(2,3)12-8-7-11(19-12)9-16-10-13(17)18-15(4,5)6;2-1-3/h7-8,16H,9-10H2,1-6H3;
InChIKeySSUMWJWVUVGEJS-UHFFFAOYSA-N
XLogP2.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[(5-cyanothiophen-2-yl)methylamino]acetate
CID 115978305
2-[(5-tert-butylthiophen-2-yl)methylamino]-N-methylacetamide
CID 81495461
tert-butyl N-[2-[(5-tert-butylthiophen-2-yl)methylamino]cyclopropyl]carbamate
CID 107238324
tert-butyl 2-[(2-hydroxyphenyl)methylamino]acetate
CID 78994150
N-[(5-tert-butylthiophen-2-yl)methyl]-2-chloroacetamide
CID 166407428
tert-butyl 2-[(4-butylphenyl)methylamino]acetate
CID 68600111
3-[(5-tert-butylthiophen-2-yl)methylamino]-N-propylpropanamide
CID 81498910
tert-butyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylamino]acetate
CID 81463235
N-[(5-tert-butylthiophen-2-yl)methyl]-2-methylsulfinylethanamine
CID 115742089
tert-butyl 2-[[4-(methoxymethyl)phenyl]methylamino]acetate
CID 112731298
5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]furan-2-carboxylic acid
CID 81462245
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
CID 112725551

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide?
The IUPAC name of tert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide (CID 160927254) is tert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide.
What is the SMILES notation for tert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide?
The canonical SMILES for tert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide is CC(C)(C)OC(=O)CNCc1ccc(C(C)(C)C)s1.O=C=O.
What is the InChIKey of tert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide?
The InChIKey is SSUMWJWVUVGEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S.CO2/c1-14(2,3)12-8-7-11(19-12)9-16-10-13(17)18-15(4,5)6;2-1-3/h7-8,16H,9-10H2,1-6H3;.
What are the key properties of tert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide?
tert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide has a molecular weight of 327.45 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-tert-butylthiophen-2-yl)methylamino]acetate;carbon dioxide is sourced from PubChem (CID 160927254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).