2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

C16H20N2O4S — CID 129323974

IUPAC2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@@H]1CN(C(=O)[C@@H]2CSc3ccccc32)C[C@H]1O
InChIInChI=1S/C16H20N2O4S/c1-17(8-15(20)21)12-6-18(7-13(12)19)16(22)11-9-23-14-5-3-2-4-10(11)14/h2-5,11-13,19H,6-9H2,1H3,(H,20,21)/t11-,12-,13-/m1/s1
InChIKeyHDZKDBWJBMIFQQ-JHJVBQTASA-N
MW336.41 g/mol
LogP0.46
Rot. Bonds4

About 2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 129323974) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID129323974
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@@H]1CN(C(=O)[C@@H]2CSc3ccccc32)C[C@H]1O
InChIInChI=1S/C16H20N2O4S/c1-17(8-15(20)21)12-6-18(7-13(12)19)16(22)11-9-23-14-5-3-2-4-10(11)14/h2-5,11-13,19H,6-9H2,1H3,(H,20,21)/t11-,12-,13-/m1/s1
InChIKeyHDZKDBWJBMIFQQ-JHJVBQTASA-N
XLogP0.46
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[[(3S,4R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323975
2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid
CID 79213652
2,3-dihydro-1-benzothiophen-3-yl-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 79213999
2,3-dihydro-1-benzothiophen-3-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 79212074
2,3-dihydro-1-benzothiophen-3-yl-(3-hydroxypiperidin-1-yl)methanone
CID 78993539
[(3S)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanone
CID 124516146
(3-aminopiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79213096
3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124701856
(3-amino-5-methylpiperidin-1-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79993486
2-[1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]acetic acid
CID 79612715
1-(2,3-dihydro-1-benzothiophene-3-carbonyl)piperidin-4-one
CID 79212249
2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 124516113

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (CID 129323974) is 2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is CN(CC(=O)O)[C@@H]1CN(C(=O)[C@@H]2CSc3ccccc32)C[C@H]1O.
What is the InChIKey of 2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is HDZKDBWJBMIFQQ-JHJVBQTASA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-17(8-15(20)21)12-6-18(7-13(12)19)16(22)11-9-23-14-5-3-2-4-10(11)14/h2-5,11-13,19H,6-9H2,1H3,(H,20,21)/t11-,12-,13-/m1/s1.
What are the key properties of 2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 336.41 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 129323974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).