2-[(3S,4R)-4-[[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]amino]oxan-3-yl]oxyacetic acid

C15H21N3O5 — CID 91771607

IUPAC2-[(3S,4R)-4-[[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]amino]oxan-3-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1COCC[C@H]1NC(=O)C1(Cn2ccnc2)CC1
InChIInChI=1S/C15H21N3O5/c19-13(20)8-23-12-7-22-6-1-11(12)17-14(21)15(2-3-15)9-18-5-4-16-10-18/h4-5,10-12H,1-3,6-9H2,(H,17,21)(H,19,20)/t11-,12-/m1/s1
InChIKeyZRVXKZQANBCYPJ-VXGBXAGGSA-N
MW323.35 g/mol
LogP0.04
Rot. Bonds7

About 2-[(3S,4R)-4-[[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]amino]oxan-3-yl]oxyacetic acid

2-[(3S,4R)-4-[[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]amino]oxan-3-yl]oxyacetic acid (PubChem CID 91771607) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]amino]oxan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]amino]oxan-3-yl]oxyacetic acid
PubChem CID91771607
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name2-[(3S,4R)-4-[[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]amino]oxan-3-yl]oxyacetic acid
SMILESO=C(O)CO[C@@H]1COCC[C@H]1NC(=O)C1(Cn2ccnc2)CC1
InChIInChI=1S/C15H21N3O5/c19-13(20)8-23-12-7-22-6-1-11(12)17-14(21)15(2-3-15)9-18-5-4-16-10-18/h4-5,10-12H,1-3,6-9H2,(H,17,21)(H,19,20)/t11-,12-/m1/s1
InChIKeyZRVXKZQANBCYPJ-VXGBXAGGSA-N
XLogP0.04
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]amino]oxan-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4R)-4-[[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]amino]oxan-3-yl]oxyacetic acid (CID 91771607) is 2-[(3S,4R)-4-[[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]amino]oxan-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]amino]oxan-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-4-[[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]amino]oxan-3-yl]oxyacetic acid is O=C(O)CO[C@@H]1COCC[C@H]1NC(=O)C1(Cn2ccnc2)CC1.
What is the InChIKey of 2-[(3S,4R)-4-[[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]amino]oxan-3-yl]oxyacetic acid?
The InChIKey is ZRVXKZQANBCYPJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H21N3O5/c19-13(20)8-23-12-7-22-6-1-11(12)17-14(21)15(2-3-15)9-18-5-4-16-10-18/h4-5,10-12H,1-3,6-9H2,(H,17,21)(H,19,20)/t11-,12-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]amino]oxan-3-yl]oxyacetic acid?
2-[(3S,4R)-4-[[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]amino]oxan-3-yl]oxyacetic acid has a molecular weight of 323.35 g/mol, XLogP of 0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]amino]oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 91771607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).