(3R,4S)-1-but-2-ynylpyrrolidine-3,4-diol

C8H13NO2 — CID 115278376

IUPAC(3R,4S)-1-but-2-ynylpyrrolidine-3,4-diol
SMILESCC#CCN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H13NO2/c1-2-3-4-9-5-7(10)8(11)6-9/h7-8,10-11H,4-6H2,1H3/t7-,8+
InChIKeyIMNPXRYUIABCID-OCAPTIKFSA-N
MW155.20 g/mol
LogP-0.95
Rot. Bonds1

About (3R,4S)-1-but-2-ynylpyrrolidine-3,4-diol

(3R,4S)-1-but-2-ynylpyrrolidine-3,4-diol (PubChem CID 115278376) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (3R,4S)-1-but-2-ynylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-1-but-2-ynylpyrrolidine-3,4-diol
PubChem CID115278376
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(3R,4S)-1-but-2-ynylpyrrolidine-3,4-diol
SMILESCC#CCN1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H13NO2/c1-2-3-4-9-5-7(10)8(11)6-9/h7-8,10-11H,4-6H2,1H3/t7-,8+
InChIKeyIMNPXRYUIABCID-OCAPTIKFSA-N
XLogP-0.95
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]acetonitrile
CID 115278404
1-but-2-ynyl-3-(methoxymethyl)azetidine
CID 153398551
5-but-2-ynyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;ethane
CID 167466890
2-(4-but-2-ynylpiperazin-1-yl)ethanol
CID 62310008
(3R)-1-but-2-ynylpiperidin-3-amine
CID 94397315
(3R,4S)-1-but-2-ynyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120963523
1-(aminomethyl)pyrrolidine-3,4-diol
CID 67191860
4-but-2-ynylmorpholine-2-carbonitrile
CID 112734337
1-but-2-ynyl-4-(2-methylpropyl)piperazine
CID 167156529
3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane
CID 167466821
3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile
CID 106669465
1-(4-but-2-ynylmorpholin-2-yl)ethanamine
CID 115315665

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-but-2-ynylpyrrolidine-3,4-diol?
The IUPAC name of (3R,4S)-1-but-2-ynylpyrrolidine-3,4-diol (CID 115278376) is (3R,4S)-1-but-2-ynylpyrrolidine-3,4-diol.
What is the SMILES notation for (3R,4S)-1-but-2-ynylpyrrolidine-3,4-diol?
The canonical SMILES for (3R,4S)-1-but-2-ynylpyrrolidine-3,4-diol is CC#CCN1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-1-but-2-ynylpyrrolidine-3,4-diol?
The InChIKey is IMNPXRYUIABCID-OCAPTIKFSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-3-4-9-5-7(10)8(11)6-9/h7-8,10-11H,4-6H2,1H3/t7-,8+.
What are the key properties of (3R,4S)-1-but-2-ynylpyrrolidine-3,4-diol?
(3R,4S)-1-but-2-ynylpyrrolidine-3,4-diol has a molecular weight of 155.20 g/mol, XLogP of -0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-but-2-ynylpyrrolidine-3,4-diol is sourced from PubChem (CID 115278376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).