methyl 2-(3,4-dihydroxypyrrolidin-1-yl)acetate

C7H13NO4 — CID 106670107

IUPACmethyl 2-(3,4-dihydroxypyrrolidin-1-yl)acetate
SMILESCOC(=O)CN1CC(O)C(O)C1
InChIInChI=1S/C7H13NO4/c1-12-7(11)4-8-2-5(9)6(10)3-8/h5-6,9-10H,2-4H2,1H3
InChIKeyODXBYHQEASYPHQ-UHFFFAOYSA-N
MW175.18 g/mol
LogP-1.80
Rot. Bonds2

About methyl 2-(3,4-dihydroxypyrrolidin-1-yl)acetate

methyl 2-(3,4-dihydroxypyrrolidin-1-yl)acetate (PubChem CID 106670107) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is methyl 2-(3,4-dihydroxypyrrolidin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dihydroxypyrrolidin-1-yl)acetate
PubChem CID106670107
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Namemethyl 2-(3,4-dihydroxypyrrolidin-1-yl)acetate
SMILESCOC(=O)CN1CC(O)C(O)C1
InChIInChI=1S/C7H13NO4/c1-12-7(11)4-8-2-5(9)6(10)3-8/h5-6,9-10H,2-4H2,1H3
InChIKeyODXBYHQEASYPHQ-UHFFFAOYSA-N
XLogP-1.80
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-((3S)-3-methoxypyrrolidin-1-yl)acetic acid hydrochloride
CID 130636699
2-[(3S)-3-methoxypyrrolidin-1-yl]acetic acid
CID 96551907
2-(3-Fluoro-4-methoxypyrrolidin-1-yl)acetic acid
CID 176667446
2,2'-[(2,3-Dihydroxypropyl)azanediyl]diacetic acid
CID 15775261
(3-Hydroxypyrrolidin-1-yl)acetic acid
CID 19817652
Carboxymethyl-(2,3-dihydroxypropyl)-dimethylazanium
CID 22355187
3-Hydroxy-4-methoxypyrrolidine-1-carboxylic acid
CID 22603672
2-[2,3-Dihydroxypropyl(methyl)amino]acetic acid
CID 23088922
1-(3,4-Dihydroxypyrrolidin-1-yl)propan-2-one
CID 23388481
(R)-2-(3-Hydroxypyrrolidin-1-yl)acetic acid
CID 29943831
(S)-2-(3-Hydroxypyrrolidin-1-yl)acetic acid
CID 34177184
1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]propan-2-one
CID 53696494

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dihydroxypyrrolidin-1-yl)acetate?
The IUPAC name of methyl 2-(3,4-dihydroxypyrrolidin-1-yl)acetate (CID 106670107) is methyl 2-(3,4-dihydroxypyrrolidin-1-yl)acetate.
What is the SMILES notation for methyl 2-(3,4-dihydroxypyrrolidin-1-yl)acetate?
The canonical SMILES for methyl 2-(3,4-dihydroxypyrrolidin-1-yl)acetate is COC(=O)CN1CC(O)C(O)C1.
What is the InChIKey of methyl 2-(3,4-dihydroxypyrrolidin-1-yl)acetate?
The InChIKey is ODXBYHQEASYPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-12-7(11)4-8-2-5(9)6(10)3-8/h5-6,9-10H,2-4H2,1H3.
What are the key properties of methyl 2-(3,4-dihydroxypyrrolidin-1-yl)acetate?
methyl 2-(3,4-dihydroxypyrrolidin-1-yl)acetate has a molecular weight of 175.18 g/mol, XLogP of -1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dihydroxypyrrolidin-1-yl)acetate is sourced from PubChem (CID 106670107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).