[(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate

C16H19NO2S — CID 1089166

IUPAC[(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate
SMILESC[C@H](CN(C)Cc1ccccc1)OC(=O)c1cccs1
InChIInChI=1S/C16H19NO2S/c1-13(19-16(18)15-9-6-10-20-15)11-17(2)12-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1
InChIKeyKGHVRLNTUNWPCB-CYBMUJFWSA-N
MW289.40 g/mol
LogP3.43
Rot. Bonds6

About [(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate

[(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate (PubChem CID 1089166) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is [(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate
PubChem CID1089166
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name[(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate
SMILESC[C@H](CN(C)Cc1ccccc1)OC(=O)c1cccs1
InChIInChI=1S/C16H19NO2S/c1-13(19-16(18)15-9-6-10-20-15)11-17(2)12-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1
InChIKeyKGHVRLNTUNWPCB-CYBMUJFWSA-N
XLogP3.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-aminopropan-2-yl thiophene-2-carboxylate
CID 175287982
[(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate
CID 989930
1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride
CID 17065283
[(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2,4-dichlorobenzoate
CID 989933
2-methylpropyl N-benzyl-N-methyl-N'-(thiophene-2-carbonyl)carbamimidate
CID 7264058
[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] thiophene-2-carboxylate
CID 7408897
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 7807993
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 46619463
(2-oxo-1-phenylpropyl) thiophene-2-carboxylate
CID 134968020
[(2R)-1-pyrazol-1-ylpropan-2-yl] thiophene-2-carboxylate
CID 96995944
(2S)-3-[benzyl(methyl)amino]-2-methyl-1-phenylpropan-1-one
CID 94514227
(1R)-3-[benzyl(methyl)amino]-1-thiophen-2-ylpropan-1-ol
CID 69048767

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate (CID 1089166) is [(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate is C[C@H](CN(C)Cc1ccccc1)OC(=O)c1cccs1.
What is the InChIKey of [(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate?
The InChIKey is KGHVRLNTUNWPCB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-13(19-16(18)15-9-6-10-20-15)11-17(2)12-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3/t13-/m1/s1.
What are the key properties of [(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate?
[(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 1089166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).