2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

C16H20N2O6 — CID 129323507

IUPAC2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H]1O
InChIInChI=1S/C16H20N2O6/c1-17(8-16(21)22)11-6-18(7-12(11)19)15(20)5-10-2-3-13-14(4-10)24-9-23-13/h2-4,11-12,19H,5-9H2,1H3,(H,21,22)/t11-,12-/m1/s1
InChIKeyBDDWCXNDLAKOIO-VXGBXAGGSA-N
MW336.34 g/mol
LogP-0.45
Rot. Bonds5

About 2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 129323507) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID129323507
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H]1O
InChIInChI=1S/C16H20N2O6/c1-17(8-16(21)22)11-6-18(7-12(11)19)15(20)5-10-2-3-13-14(4-10)24-9-23-13/h2-4,11-12,19H,5-9H2,1H3,(H,21,22)/t11-,12-/m1/s1
InChIKeyBDDWCXNDLAKOIO-VXGBXAGGSA-N
XLogP-0.45
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid with MolForge

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Related Compounds

2-[[2-(1,3-benzodioxol-5-yl)acetyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 119346796
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone
CID 169422033
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124590253
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]acetic acid
CID 82486581
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]ethanone
CID 110629176
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
1-(3-aminoazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone;hydrochloride
CID 154896938
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 42300271
3-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 91778161
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (CID 129323507) is 2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is CN(CC(=O)O)[C@@H]1CN(C(=O)Cc2ccc3c(c2)OCO3)C[C@H]1O.
What is the InChIKey of 2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is BDDWCXNDLAKOIO-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-17(8-16(21)22)11-6-18(7-12(11)19)15(20)5-10-2-3-13-14(4-10)24-9-23-13/h2-4,11-12,19H,5-9H2,1H3,(H,21,22)/t11-,12-/m1/s1.
What are the key properties of 2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 336.34 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 129323507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).