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

C23H29N3O3 — CID 146789668

IUPACmethyl 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)CC1
InChIInChI=1S/C23H29N3O3/c1-28-21(27)17-9-7-16(8-10-17)20-25-22(26-29-20)23(11-12-23)14-24-19-13-18(19)15-5-3-2-4-6-15/h2-6,16-19,24H,7-14H2,1H3/t16?,17?,18-,19+/m0/s1
InChIKeyRVOIRWUFZDBLTF-WZOJCFFYSA-N
MW395.50 g/mol
LogP3.69
Rot. Bonds7

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

methyl 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate (PubChem CID 146789668) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate
PubChem CID146789668
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namemethyl 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)CC1
InChIInChI=1S/C23H29N3O3/c1-28-21(27)17-9-7-16(8-10-17)20-25-22(26-29-20)23(11-12-23)14-24-19-13-18(19)15-5-3-2-4-6-15/h2-6,16-19,24H,7-14H2,1H3/t16?,17?,18-,19+/m0/s1
InChIKeyRVOIRWUFZDBLTF-WZOJCFFYSA-N
XLogP3.69
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate (CID 146789668) is methyl 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc(C3(CN[C@@H]4C[C@H]4c4ccccc4)CC3)no2)CC1.
What is the InChIKey of methyl 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate?
The InChIKey is RVOIRWUFZDBLTF-WZOJCFFYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-28-21(27)17-9-7-16(8-10-17)20-25-22(26-29-20)23(11-12-23)14-24-19-13-18(19)15-5-3-2-4-6-15/h2-6,16-19,24H,7-14H2,1H3/t16?,17?,18-,19+/m0/s1.
What are the key properties of methyl 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate?
methyl 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 146789668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).