3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid

C20H23N3O3 — CID 146745220

IUPAC3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)C1
InChIInChI=1S/C20H23N3O3/c24-18(25)14-8-13(9-14)17-22-19(23-26-17)20(6-7-20)11-21-16-10-15(16)12-4-2-1-3-5-12/h1-5,13-16,21H,6-11H2,(H,24,25)/t13?,14?,15-,16+/m0/s1
InChIKeyRLWGXGOGFSISKI-SSHXOBKSSA-N
MW353.42 g/mol
LogP2.83
Rot. Bonds7

About 3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid

3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid (PubChem CID 146745220) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid
PubChem CID146745220
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)C1
InChIInChI=1S/C20H23N3O3/c24-18(25)14-8-13(9-14)17-22-19(23-26-17)20(6-7-20)11-21-16-10-15(16)12-4-2-1-3-5-12/h1-5,13-16,21H,6-11H2,(H,24,25)/t13?,14?,15-,16+/m0/s1
InChIKeyRLWGXGOGFSISKI-SSHXOBKSSA-N
XLogP2.83
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid (CID 146745220) is 3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)C1.
What is the InChIKey of 3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid?
The InChIKey is RLWGXGOGFSISKI-SSHXOBKSSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-18(25)14-8-13(9-14)17-22-19(23-26-17)20(6-7-20)11-21-16-10-15(16)12-4-2-1-3-5-12/h1-5,13-16,21H,6-11H2,(H,24,25)/t13?,14?,15-,16+/m0/s1.
What are the key properties of 3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid?
3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 146745220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).