(1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid

C14H17N3O3 — CID 166277194

IUPAC(1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid
SMILESCc1ncnc(C)c1CC(=O)N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12
InChIInChI=1S/C14H17N3O3/c1-7-9(8(2)16-6-15-7)3-12(18)17-11-5-14(13(19)20)4-10(11)14/h6,10-11H,3-5H2,1-2H3,(H,17,18)(H,19,20)/t10-,11+,14-/m0/s1
InChIKeyZRITVHLFSLCWHA-WDMOLILDSA-N
MW275.31 g/mol
LogP0.62
Rot. Bonds4

About (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid

(1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid (PubChem CID 166277194) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid
PubChem CID166277194
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid
SMILESCc1ncnc(C)c1CC(=O)N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12
InChIInChI=1S/C14H17N3O3/c1-7-9(8(2)16-6-15-7)3-12(18)17-11-5-14(13(19)20)4-10(11)14/h6,10-11H,3-5H2,1-2H3,(H,17,18)(H,19,20)/t10-,11+,14-/m0/s1
InChIKeyZRITVHLFSLCWHA-WDMOLILDSA-N
XLogP0.62
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid (CID 166277194) is (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid is Cc1ncnc(C)c1CC(=O)N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12.
What is the InChIKey of (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid?
The InChIKey is ZRITVHLFSLCWHA-WDMOLILDSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-7-9(8(2)16-6-15-7)3-12(18)17-11-5-14(13(19)20)4-10(11)14/h6,10-11H,3-5H2,1-2H3,(H,17,18)(H,19,20)/t10-,11+,14-/m0/s1.
What are the key properties of (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid?
(1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-[[2-(4,6-dimethylpyrimidin-5-yl)acetyl]amino]bicyclo[2.1.0]pentane-1-carboxylic acid is sourced from PubChem (CID 166277194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).