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

C13H17NO4 — CID 10243876

IUPACmethyl 2-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H17NO4/c1-18-13(17)6-9-4-2-3-5-10(9)14-7-11(15)12(16)8-14/h2-5,11-12,15-16H,6-8H2,1H3/t11-,12+
InChIKeyPDGHBPOBYOAZRZ-TXEJJXNPSA-N
MW251.28 g/mol
LogP-0.06
Rot. Bonds3

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

methyl 2-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]acetate (PubChem CID 10243876) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 2-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]acetate
PubChem CID10243876
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H17NO4/c1-18-13(17)6-9-4-2-3-5-10(9)14-7-11(15)12(16)8-14/h2-5,11-12,15-16H,6-8H2,1H3/t11-,12+
InChIKeyPDGHBPOBYOAZRZ-TXEJJXNPSA-N
XLogP-0.06
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-[2-[(3-ethyl-4-hydroxypiperidin-1-yl)methyl]phenyl]acetate
CID 114511061
methyl 2-[2-[[(4-hydroxycyclohexyl)methylamino]methyl]phenyl]acetate
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methyl 2-[2-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]acetate
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methyl 2-[2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]acetate
CID 115463329

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]acetate (CID 10243876) is methyl 2-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]acetate is COC(=O)Cc1ccccc1N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of methyl 2-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]acetate?
The InChIKey is PDGHBPOBYOAZRZ-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H17NO4/c1-18-13(17)6-9-4-2-3-5-10(9)14-7-11(15)12(16)8-14/h2-5,11-12,15-16H,6-8H2,1H3/t11-,12+.
What are the key properties of methyl 2-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]acetate?
methyl 2-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]acetate has a molecular weight of 251.28 g/mol, XLogP of -0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 10243876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).