2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid

C13H17NO4 — CID 113314722

IUPAC2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H17NO4/c15-11-7-14(8-12(11)16)6-10-4-2-1-3-9(10)5-13(17)18/h1-4,11-12,15-16H,5-8H2,(H,17,18)/t11-,12+
InChIKeyVJVWCNWAWQPPOI-TXEJJXNPSA-N
MW251.28 g/mol
LogP-0.15
Rot. Bonds4

About 2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid

2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid (PubChem CID 113314722) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid
PubChem CID113314722
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H17NO4/c15-11-7-14(8-12(11)16)6-10-4-2-1-3-9(10)5-13(17)18/h1-4,11-12,15-16H,5-8H2,(H,17,18)/t11-,12+
InChIKeyVJVWCNWAWQPPOI-TXEJJXNPSA-N
XLogP-0.15
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
2-[2-[(3-hydroxypiperidin-1-yl)methyl]phenyl]acetic acid
CID 115462681
1-[(2-bromophenyl)methyl]pyrrolidine-3,4-diol
CID 106672210
2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 113314657
CID 172781038
CID 172781038
CID 172781001
CID 172781001
2-[2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid
CID 115462730
1-[[2-(aminomethyl)phenyl]methyl]azetidin-3-ol
CID 131137641
2-[2-[(4-methyl-2,6-dioxopiperidin-1-yl)methyl]phenyl]acetic acid
CID 81318118
2-[[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]methyl]benzoic acid
CID 110159546
2-[[(4R)-4-hydroxy-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-methylamino]acetic acid
CID 128993026
1-[(2-phenylphenyl)methyl]azetidin-3-ol
CID 141021378

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid (CID 113314722) is 2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CN1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid?
The InChIKey is VJVWCNWAWQPPOI-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H17NO4/c15-11-7-14(8-12(11)16)6-10-4-2-1-3-9(10)5-13(17)18/h1-4,11-12,15-16H,5-8H2,(H,17,18)/t11-,12+.
What are the key properties of 2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid?
2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid has a molecular weight of 251.28 g/mol, XLogP of -0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 113314722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).