(2R,3R,4S)-3-amino-2-ethynyloxan-4-ol

C7H11NO2 — CID 139575404

IUPAC(2R,3R,4S)-3-amino-2-ethynyloxan-4-ol
SMILESC#C[C@H]1OCC[C@H](O)[C@H]1N
InChIInChI=1S/C7H11NO2/c1-2-6-7(8)5(9)3-4-10-6/h1,5-7,9H,3-4,8H2/t5-,6+,7+/m0/s1
InChIKeyQKDDUHFSKKSRSE-RRKCRQDMSA-N
MW141.17 g/mol
LogP-0.90
Rot. Bonds

About (2R,3R,4S)-3-amino-2-ethynyloxan-4-ol

(2R,3R,4S)-3-amino-2-ethynyloxan-4-ol (PubChem CID 139575404) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (2R,3R,4S)-3-amino-2-ethynyloxan-4-ol.

Molecular Properties

Compound Name(2R,3R,4S)-3-amino-2-ethynyloxan-4-ol
PubChem CID139575404
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(2R,3R,4S)-3-amino-2-ethynyloxan-4-ol
SMILESC#C[C@H]1OCC[C@H](O)[C@H]1N
InChIInChI=1S/C7H11NO2/c1-2-6-7(8)5(9)3-4-10-6/h1,5-7,9H,3-4,8H2/t5-,6+,7+/m0/s1
InChIKeyQKDDUHFSKKSRSE-RRKCRQDMSA-N
XLogP-0.90
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.90
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-ethynyloxan-3-ol
CID 72757858
(2R,3S,4R)-3-amino-2-methoxyoxan-4-ol
CID 55289399
trans-(1R,3R)-2-aminocyclopentane-1,3-diol
CID 11768778
3,4-dihydroxyoxane-2-carbonitrile;methanol
CID 144963344
oxolane-2,3-diol
CID 14778197
(1R,2R)-1-(3-amino-4-hydroxyoxan-2-yl)propane-1,2,3-triol
CID 70867658
oxetan-2-ol
CID 175273147
(3R)-2-methyloxolan-3-ol
CID 89032581
2-ethynyl-3-methoxyoxane
CID 74025516
(2S,3R)-2-(hydroxymethyl)oxolan-3-ol
CID 21120394
4-amino(1,2,3,4,5,6-13C6)cyclohexan-1-ol
CID 172990620
cyclohexane-1,4-diol
CID 11162

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-amino-2-ethynyloxan-4-ol?
The IUPAC name of (2R,3R,4S)-3-amino-2-ethynyloxan-4-ol (CID 139575404) is (2R,3R,4S)-3-amino-2-ethynyloxan-4-ol.
What is the SMILES notation for (2R,3R,4S)-3-amino-2-ethynyloxan-4-ol?
The canonical SMILES for (2R,3R,4S)-3-amino-2-ethynyloxan-4-ol is C#C[C@H]1OCC[C@H](O)[C@H]1N.
What is the InChIKey of (2R,3R,4S)-3-amino-2-ethynyloxan-4-ol?
The InChIKey is QKDDUHFSKKSRSE-RRKCRQDMSA-N. The full InChI is InChI=1S/C7H11NO2/c1-2-6-7(8)5(9)3-4-10-6/h1,5-7,9H,3-4,8H2/t5-,6+,7+/m0/s1.
What are the key properties of (2R,3R,4S)-3-amino-2-ethynyloxan-4-ol?
(2R,3R,4S)-3-amino-2-ethynyloxan-4-ol has a molecular weight of 141.17 g/mol, XLogP of -0.90, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-amino-2-ethynyloxan-4-ol is sourced from PubChem (CID 139575404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).