(2R)-2-(ethylamino)-2-ethynylpropane-1,1,3-triol

C7H13NO3 — CID 138632224

IUPAC(2R)-2-(ethylamino)-2-ethynylpropane-1,1,3-triol
SMILESC#C[C@](CO)(NCC)C(O)O
InChIInChI=1S/C7H13NO3/c1-3-7(5-9,6(10)11)8-4-2/h1,6,8-11H,4-5H2,2H3/t7-/m1/s1
InChIKeyXPSHYEONCVIILX-SSDOTTSWSA-N
MW159.19 g/mol
LogP-1.73
Rot. Bonds4

About (2R)-2-(ethylamino)-2-ethynylpropane-1,1,3-triol

(2R)-2-(ethylamino)-2-ethynylpropane-1,1,3-triol (PubChem CID 138632224) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is (2R)-2-(ethylamino)-2-ethynylpropane-1,1,3-triol.

Molecular Properties

Compound Name(2R)-2-(ethylamino)-2-ethynylpropane-1,1,3-triol
PubChem CID138632224
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name(2R)-2-(ethylamino)-2-ethynylpropane-1,1,3-triol
SMILESC#C[C@](CO)(NCC)C(O)O
InChIInChI=1S/C7H13NO3/c1-3-7(5-9,6(10)11)8-4-2/h1,6,8-11H,4-5H2,2H3/t7-/m1/s1
InChIKeyXPSHYEONCVIILX-SSDOTTSWSA-N
XLogP-1.73
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-1.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-(ethylamino)but-3-yn-1-ol
CID 55287441
2-(ethylamino)-3-methyl-2-propan-2-ylbutan-1-ol
CID 174847311
2-(ethylamino)-2-methylpropan-1-ol
CID 15105174
2-ethyl-2-(prop-2-ynylamino)butan-1-ol
CID 62517969
2-ethyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol
CID 81419462
2-methyl-2-[(2-methylbut-3-yn-2-ylamino)methyl]butan-1-ol
CID 81419461
2-(2-chlorophenyl)-2-(ethylamino)propan-1-ol
CID 61050515
1-(ethylamino)prop-2-yn-1-ol
CID 123392756
2,2-dimethyl-3-(2-methylbut-3-yn-2-ylamino)propan-1-ol
CID 81411464
2-methyl-2-(prop-2-ynylamino)propane-1,3-diol
CID 79810865
3-ethoxy-2-(ethylamino)-2-methylpropan-1-ol
CID 64802622
(2S)-2-methylbut-3-yne-1,1,2-triol
CID 164820641

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(ethylamino)-2-ethynylpropane-1,1,3-triol?
The IUPAC name of (2R)-2-(ethylamino)-2-ethynylpropane-1,1,3-triol (CID 138632224) is (2R)-2-(ethylamino)-2-ethynylpropane-1,1,3-triol.
What is the SMILES notation for (2R)-2-(ethylamino)-2-ethynylpropane-1,1,3-triol?
The canonical SMILES for (2R)-2-(ethylamino)-2-ethynylpropane-1,1,3-triol is C#C[C@](CO)(NCC)C(O)O.
What is the InChIKey of (2R)-2-(ethylamino)-2-ethynylpropane-1,1,3-triol?
The InChIKey is XPSHYEONCVIILX-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-7(5-9,6(10)11)8-4-2/h1,6,8-11H,4-5H2,2H3/t7-/m1/s1.
What are the key properties of (2R)-2-(ethylamino)-2-ethynylpropane-1,1,3-triol?
(2R)-2-(ethylamino)-2-ethynylpropane-1,1,3-triol has a molecular weight of 159.19 g/mol, XLogP of -1.73, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(ethylamino)-2-ethynylpropane-1,1,3-triol is sourced from PubChem (CID 138632224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).