3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one

C8H16N2O3 — CID 106668494

IUPAC3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one
SMILESCC(CN)C(=O)N1CC(O)C(O)C1
InChIInChI=1S/C8H16N2O3/c1-5(2-9)8(13)10-3-6(11)7(12)4-10/h5-7,11-12H,2-4,9H2,1H3
InChIKeyCCFPRMDMDSEZFL-UHFFFAOYSA-N
MW188.23 g/mol
LogP-1.85
Rot. Bonds2

About 3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one

3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one (PubChem CID 106668494) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one
PubChem CID106668494
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one
SMILESCC(CN)C(=O)N1CC(O)C(O)C1
InChIInChI=1S/C8H16N2O3/c1-5(2-9)8(13)10-3-6(11)7(12)4-10/h5-7,11-12H,2-4,9H2,1H3
InChIKeyCCFPRMDMDSEZFL-UHFFFAOYSA-N
XLogP-1.85
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-1.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(3,4-dimethylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 79184567
3-amino-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one
CID 104958278
(2R)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one
CID 106669235
(2R)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one
CID 107570937
[1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]urea
CID 79410835
2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one
CID 107220584
3-amino-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 63609743
3-amino-1-(3-hydroxy-3-methylazetidin-1-yl)-2-methylpropan-1-one
CID 107219264
3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one
CID 130933624
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one
CID 130639287
4-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536787
2-amino-1-(3-ethyl-4-hydroxypyrrolidin-1-yl)propan-1-one
CID 131098043

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one?
The IUPAC name of 3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one (CID 106668494) is 3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one is CC(CN)C(=O)N1CC(O)C(O)C1.
What is the InChIKey of 3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one?
The InChIKey is CCFPRMDMDSEZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-5(2-9)8(13)10-3-6(11)7(12)4-10/h5-7,11-12H,2-4,9H2,1H3.
What are the key properties of 3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one?
3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one has a molecular weight of 188.23 g/mol, XLogP of -1.85, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 106668494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).