2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one

C8H16N2O3 — CID 107220584

IUPAC2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one
SMILESCCC(N)C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H16N2O3/c1-2-5(9)8(13)10-3-6(11)7(12)4-10/h5-7,11-12H,2-4,9H2,1H3/t5?,6-,7+
InChIKeyBOCPJUCBIPGUJT-DGUCWDHESA-N
MW188.23 g/mol
LogP-1.71
Rot. Bonds2

About 2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one

2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one (PubChem CID 107220584) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one
PubChem CID107220584
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one
SMILESCCC(N)C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H16N2O3/c1-2-5(9)8(13)10-3-6(11)7(12)4-10/h5-7,11-12H,2-4,9H2,1H3/t5?,6-,7+
InChIKeyBOCPJUCBIPGUJT-DGUCWDHESA-N
XLogP-1.71
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 ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one
CID 107570937
(2R)-2-amino-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 104937377
(2S)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 106668824
(2R)-2-amino-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one
CID 106669235
1-(4-acetylpiperazin-1-yl)-2-aminobutan-1-one
CID 60893476
(2S)-2-amino-1-(4-methylpiperidin-1-yl)butan-1-one
CID 79025031
(2S)-2-amino-1-(3-methylpiperidin-1-yl)butan-1-one
CID 79025192
3-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropan-1-one
CID 106668494
(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 107220766
2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 57096305
2-amino-1-(3-ethyl-4-hydroxypyrrolidin-1-yl)propan-1-one
CID 131098043
2-amino-1-(3-propylpyrrolidin-1-yl)butan-1-one
CID 115734204

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one?
The IUPAC name of 2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one (CID 107220584) is 2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one is CCC(N)C(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one?
The InChIKey is BOCPJUCBIPGUJT-DGUCWDHESA-N. The full InChI is InChI=1S/C8H16N2O3/c1-2-5(9)8(13)10-3-6(11)7(12)4-10/h5-7,11-12H,2-4,9H2,1H3/t5?,6-,7+.
What are the key properties of 2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one?
2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one has a molecular weight of 188.23 g/mol, XLogP of -1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 107220584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).