(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid

C15H15NO4S — CID 164631193

IUPAC(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
SMILESCN(Cc1ccc2c(c1)OCO2)[C@@H](C(=O)O)c1ccsc1
InChIInChI=1S/C15H15NO4S/c1-16(14(15(17)18)11-4-5-21-8-11)7-10-2-3-12-13(6-10)20-9-19-12/h2-6,8,14H,7,9H2,1H3,(H,17,18)/t14-/m1/s1
InChIKeyWTGCDMABBPJXQY-CQSZACIVSA-N
MW305.36 g/mol
LogP2.73
Rot. Bonds5

About (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid

(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid (PubChem CID 164631193) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid.

Molecular Properties

Compound Name(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
PubChem CID164631193
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
SMILESCN(Cc1ccc2c(c1)OCO2)[C@@H](C(=O)O)c1ccsc1
InChIInChI=1S/C15H15NO4S/c1-16(14(15(17)18)11-4-5-21-8-11)7-10-2-3-12-13(6-10)20-9-19-12/h2-6,8,14H,7,9H2,1H3,(H,17,18)/t14-/m1/s1
InChIKeyWTGCDMABBPJXQY-CQSZACIVSA-N
XLogP2.73
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid
CID 136550093
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide
CID 40847894
2-[furan-2-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
CID 138003631
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 8924310
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(methylcarbamoyl)-2-phenylacetamide
CID 26650360
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(2R)-2-(1,3-benzodioxol-5-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetic acid
CID 97195880
3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid
CID 82328650
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 34710983
2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-thiophen-3-ylacetic acid
CID 136550413
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 8774768
2-(1,3-benzodioxol-5-yl)-2-[(1-ethylimidazol-2-yl)methyl-methylamino]acetic acid
CID 72898835

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid?
The IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid (CID 164631193) is (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid.
What is the SMILES notation for (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid?
The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid is CN(Cc1ccc2c(c1)OCO2)[C@@H](C(=O)O)c1ccsc1.
What is the InChIKey of (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid?
The InChIKey is WTGCDMABBPJXQY-CQSZACIVSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-16(14(15(17)18)11-4-5-21-8-11)7-10-2-3-12-13(6-10)20-9-19-12/h2-6,8,14H,7,9H2,1H3,(H,17,18)/t14-/m1/s1.
What are the key properties of (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid?
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid has a molecular weight of 305.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid is sourced from PubChem (CID 164631193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).