2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

C15H22N2O5S — CID 129325506

IUPAC2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@H]1CN(CCS(=O)(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C15H22N2O5S/c1-16(11-15(19)20)13-9-17(10-14(13)18)7-8-23(21,22)12-5-3-2-4-6-12/h2-6,13-14,18H,7-11H2,1H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyZDVARZBOACTDFS-UONOGXRCSA-N
MW342.42 g/mol
LogP-0.48
Rot. Bonds7

About 2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 129325506) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID129325506
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)[C@H]1CN(CCS(=O)(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C15H22N2O5S/c1-16(11-15(19)20)13-9-17(10-14(13)18)7-8-23(21,22)12-5-3-2-4-6-12/h2-6,13-14,18H,7-11H2,1H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyZDVARZBOACTDFS-UONOGXRCSA-N
XLogP-0.48
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid
CID 128993026
2-[[(4R)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-3-yl]-methylamino]acetic acid
CID 154798319
1-[2-(benzenesulfonyl)ethyl]piperidine-4-carboxamide
CID 2821924
2-[[(4R)-1-[(2,5-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128967507
1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
CID 117068077
(3R,4R)-4-(dimethylamino)-1-(3-phenylpropyl)pyrrolidin-3-ol
CID 133113656
2-[[(3S,4R)-1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129324626
2-[[(3S,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129324625
2-[[(3R,4R)-1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129324624
2-[[(4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128991074
2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323912
2-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-N-methylethanamine
CID 143882421

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (CID 129325506) is 2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is CN(CC(=O)O)[C@H]1CN(CCS(=O)(=O)c2ccccc2)C[C@H]1O.
What is the InChIKey of 2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is ZDVARZBOACTDFS-UONOGXRCSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-16(11-15(19)20)13-9-17(10-14(13)18)7-8-23(21,22)12-5-3-2-4-6-12/h2-6,13-14,18H,7-11H2,1H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of 2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 342.42 g/mol, XLogP of -0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-1-[2-(benzenesulfonyl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 129325506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).