2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid

C15H19N3O5 — CID 133266293

IUPAC2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1CCOC[C@@H]1NC(=O)c1cnc(C2CC2)nc1
InChIInChI=1S/C15H19N3O5/c19-13(20)8-23-12-3-4-22-7-11(12)18-15(21)10-5-16-14(17-6-10)9-1-2-9/h5-6,9,11-12H,1-4,7-8H2,(H,18,21)(H,19,20)/t11-,12+/m0/s1
InChIKeyYFZMAWCLSNMYNT-NWDGAFQWSA-N
MW321.33 g/mol
LogP0.34
Rot. Bonds6

About 2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid

2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid (PubChem CID 133266293) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid
PubChem CID133266293
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1CCOC[C@@H]1NC(=O)c1cnc(C2CC2)nc1
InChIInChI=1S/C15H19N3O5/c19-13(20)8-23-12-3-4-22-7-11(12)18-15(21)10-5-16-14(17-6-10)9-1-2-9/h5-6,9,11-12H,1-4,7-8H2,(H,18,21)(H,19,20)/t11-,12+/m0/s1
InChIKeyYFZMAWCLSNMYNT-NWDGAFQWSA-N
XLogP0.34
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid (CID 133266293) is 2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid is O=C(O)CO[C@@H]1CCOC[C@@H]1NC(=O)c1cnc(C2CC2)nc1.
What is the InChIKey of 2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid?
The InChIKey is YFZMAWCLSNMYNT-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H19N3O5/c19-13(20)8-23-12-3-4-22-7-11(12)18-15(21)10-5-16-14(17-6-10)9-1-2-9/h5-6,9,11-12H,1-4,7-8H2,(H,18,21)(H,19,20)/t11-,12+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid?
2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid has a molecular weight of 321.33 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 133266293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).