1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C7H13NO4 — CID 54463964

IUPAC1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C7H13NO4/c1-4(10)8-2-6(11)7(12)5(8)3-9/h5-7,9,11-12H,2-3H2,1H3/t5-,6-,7-/m1/s1
InChIKeyXDOMDUAGAGUPQX-FSDSQADBSA-N
MW175.18 g/mol
LogP-2.07
Rot. Bonds1

About 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 54463964) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID54463964
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C7H13NO4/c1-4(10)8-2-6(11)7(12)5(8)3-9/h5-7,9,11-12H,2-3H2,1H3/t5-,6-,7-/m1/s1
InChIKeyXDOMDUAGAGUPQX-FSDSQADBSA-N
XLogP-2.07
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-2.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-(Hydroxymethyl)pyrrolidin-1-yl)ethan-1-one
CID 550996
3,4-Pyrrolidinediol, 2-(hydroxymethyl)-1-methyl-, (2R,3R,4R)-
CID 451992
Spyqwytvwzbehs-fsdsqadbsa-
CID 10419725
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
CID 12444173
(2~{R},3~{S},4~{R},5~{R})-2,5-bis(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol
CID 90059634
N-Methyl-2,5-dideoxy-2,5-imino-D-mannitol
CID 451990
MeLAB
CID 451993
N-Methyl-1,4-dideoxy-1,4-imino-D-ribitol
CID 452008
1-((2R)-2-(hydroxymethyl)pyrrolidin-1-yl)ethan-1-one
CID 39086618
(2~{R},3~{S},4~{R})-2-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol
CID 171116056
2-(Hydroxymethyl)-1-methylpyrrolidine-3,4-diol
CID 10130032
4-Hydroxy-n-acetylprolinol
CID 68487058

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 54463964) is 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is XDOMDUAGAGUPQX-FSDSQADBSA-N. The full InChI is InChI=1S/C7H13NO4/c1-4(10)8-2-6(11)7(12)5(8)3-9/h5-7,9,11-12H,2-3H2,1H3/t5-,6-,7-/m1/s1.
What are the key properties of 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 175.18 g/mol, XLogP of -2.07, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 54463964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).