2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid

C13H19N3O6 — CID 91784869

IUPAC2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1COCC[C@H]1NC(=O)c1ccnn1CCO
InChIInChI=1S/C13H19N3O6/c17-5-4-16-10(1-3-14-16)13(20)15-9-2-6-21-7-11(9)22-8-12(18)19/h1,3,9,11,17H,2,4-8H2,(H,15,20)(H,18,19)/t9-,11-/m1/s1
InChIKeyWFTUYXBGKSWIJO-MWLCHTKSSA-N
MW313.31 g/mol
LogP-1.14
Rot. Bonds7

About 2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid

2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid (PubChem CID 91784869) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid
PubChem CID91784869
Molecular FormulaC13H19N3O6
Molecular Weight313.31 g/mol
Exact Mass313.13
IUPAC Name2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1COCC[C@H]1NC(=O)c1ccnn1CCO
InChIInChI=1S/C13H19N3O6/c17-5-4-16-10(1-3-14-16)13(20)15-9-2-6-21-7-11(9)22-8-12(18)19/h1,3,9,11,17H,2,4-8H2,(H,15,20)(H,18,19)/t9-,11-/m1/s1
InChIKeyWFTUYXBGKSWIJO-MWLCHTKSSA-N
XLogP-1.14
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid with MolForge

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Related Compounds

2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid
CID 91784846
2-[(3S,4R)-4-(1H-1,2,4-triazole-5-carbonylamino)oxan-3-yl]oxyacetic acid
CID 91795458
2-[(3S,4R)-4-[(2-ethoxypyridine-3-carbonyl)amino]oxan-3-yl]oxyacetic acid
CID 91783970
2-[(3S,4R)-4-[(2-morpholin-4-ylbenzoyl)amino]oxan-3-yl]oxyacetic acid
CID 91793018
2-(2-hydroxyethyl)-N-[(1R,2S)-2-phenylcyclopropyl]pyrazole-3-carboxamide
CID 119069614
N-[(3S,4R)-3-ethoxyoxan-4-yl]-2-(5-methylpyrazol-1-yl)acetamide
CID 91760979
2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid
CID 91772656
2-[(3S,4R)-4-(1,2,3,4-tetrahydroquinoline-8-carbonylamino)oxan-3-yl]oxyacetic acid
CID 91768212
2-[(3S,4R)-4-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]oxan-3-yl]oxyacetic acid
CID 91793081
2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid
CID 91796162
2-[(3S,4R)-4-[3-(2-methylphenyl)propanoylamino]oxan-3-yl]oxyacetic acid
CID 91784519
2-methyl-N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]pyrazole-3-carboxamide
CID 91777487

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid (CID 91784869) is 2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid is O=C(O)CO[C@@H]1COCC[C@H]1NC(=O)c1ccnn1CCO.
What is the InChIKey of 2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid?
The InChIKey is WFTUYXBGKSWIJO-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H19N3O6/c17-5-4-16-10(1-3-14-16)13(20)15-9-2-6-21-7-11(9)22-8-12(18)19/h1,3,9,11,17H,2,4-8H2,(H,15,20)(H,18,19)/t9-,11-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid?
2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid has a molecular weight of 313.31 g/mol, XLogP of -1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 91784869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).