methyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate

C19H20ClN3O4 — CID 167947662

IUPACmethyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC[C@@H]2CN1C(=O)CCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H20ClN3O4/c1-26-19(25)17-14-7-4-12(14)10-23(17)16(24)9-8-15-21-22-18(27-15)11-2-5-13(20)6-3-11/h2-3,5-6,12,14,17H,4,7-10H2,1H3/t12-,14-,17+/m1/s1
InChIKeyZGEPYRISDLWFEB-MRRJBJDNSA-N
MW389.84 g/mol
LogP2.73
Rot. Bonds5

About methyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 167947662) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is methyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID167947662
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Namemethyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CC[C@@H]2CN1C(=O)CCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H20ClN3O4/c1-26-19(25)17-14-7-4-12(14)10-23(17)16(24)9-8-15-21-22-18(27-15)11-2-5-13(20)6-3-11/h2-3,5-6,12,14,17H,4,7-10H2,1H3/t12-,14-,17+/m1/s1
InChIKeyZGEPYRISDLWFEB-MRRJBJDNSA-N
XLogP2.73
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[(2R,5R)-2,5-dimethylmorpholin-4-yl]propan-1-one
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3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 110334636
methyl 1-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoyl]piperidine-4-carboxylate
CID 51238602
N-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334653
3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
CID 96509436
3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 110334614
3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-(3-methylbut-2-enyl)propanamide
CID 86819551
(4-chlorophenyl) 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 134049813
3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-morpholin-4-ylpropan-1-one
CID 110335021
tert-butyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-1-carboxylate
CID 86629001
3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 139011223
methyl 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate (CID 167947662) is methyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)[C@@H]1[C@@H]2CC[C@@H]2CN1C(=O)CCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of methyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ZGEPYRISDLWFEB-MRRJBJDNSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-26-19(25)17-14-7-4-12(14)10-23(17)16(24)9-8-15-21-22-18(27-15)11-2-5-13(20)6-3-11/h2-3,5-6,12,14,17H,4,7-10H2,1H3/t12-,14-,17+/m1/s1.
What are the key properties of methyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 389.84 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-3-[3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]propanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 167947662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).