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

C22H27N3O3 — CID 147306768

IUPAC4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)CC1
InChIInChI=1S/C22H27N3O3/c26-20(27)16-8-6-15(7-9-16)19-24-21(25-28-19)22(10-11-22)13-23-18-12-17(18)14-4-2-1-3-5-14/h1-5,15-18,23H,6-13H2,(H,26,27)/t15?,16?,17-,18+/m0/s1
InChIKeyCXDYAMYYJRZNOQ-ZGUYJTEBSA-N
MW381.48 g/mol
LogP3.61
Rot. Bonds7

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

4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 147306768) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
PubChem CID147306768
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)CC1
InChIInChI=1S/C22H27N3O3/c26-20(27)16-8-6-15(7-9-16)19-24-21(25-28-19)22(10-11-22)13-23-18-12-17(18)14-4-2-1-3-5-14/h1-5,15-18,23H,6-13H2,(H,26,27)/t15?,16?,17-,18+/m0/s1
InChIKeyCXDYAMYYJRZNOQ-ZGUYJTEBSA-N
XLogP3.61
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid (CID 147306768) is 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)CC1.
What is the InChIKey of 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is CXDYAMYYJRZNOQ-ZGUYJTEBSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-20(27)16-8-6-15(7-9-16)19-24-21(25-28-19)22(10-11-22)13-23-18-12-17(18)14-4-2-1-3-5-14/h1-5,15-18,23H,6-13H2,(H,26,27)/t15?,16?,17-,18+/m0/s1.
What are the key properties of 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid?
4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 381.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 147306768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).