methyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate

C35H39FN2O5 — CID 162190071

IUPACmethyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate
SMILESCCOc1cc(CN2CC[C@H]3C(Cc4nc5cc(CC(=O)OC)ccc5o4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C35H39FN2O5/c1-4-41-31-17-23(18-32(42-5-2)35(31)24-7-10-26(36)11-8-24)21-38-15-14-27-25(9-12-29(27)38)20-33-37-28-16-22(19-34(39)40-3)6-13-30(28)43-33/h6-8,10-11,13,16-18,25,27,29H,4-5,9,12,14-15,19-21H2,1-3H3/t25?,27-,29+/m0/s1
InChIKeyZQEHSTCFXRGKGG-OPAHQHTISA-N
MW586.70 g/mol
LogP6.99
Rot. Bonds11

About methyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate

methyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate (PubChem CID 162190071) has the molecular formula C35H39FN2O5 and a molecular weight of 586.70 g/mol. Its IUPAC name is methyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate
PubChem CID162190071
Molecular FormulaC35H39FN2O5
Molecular Weight586.70 g/mol
Exact Mass586.28
IUPAC Namemethyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate
SMILESCCOc1cc(CN2CC[C@H]3C(Cc4nc5cc(CC(=O)OC)ccc5o4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C35H39FN2O5/c1-4-41-31-17-23(18-32(42-5-2)35(31)24-7-10-26(36)11-8-24)21-38-15-14-27-25(9-12-29(27)38)20-33-37-28-16-22(19-34(39)40-3)6-13-30(28)43-33/h6-8,10-11,13,16-18,25,27,29H,4-5,9,12,14-15,19-21H2,1-3H3/t25?,27-,29+/m0/s1
InChIKeyZQEHSTCFXRGKGG-OPAHQHTISA-N
XLogP6.99
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate with MolForge

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Related Compounds

2-[[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole
CID 58408113
2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazole-6-carboxylic acid;methane
CID 161049167
methyl 2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]amino]-1,3-benzoxazole-6-carboxylate
CID 58408171
2-[(3aS,6aR)-1-[[3-ethoxy-4-(4-fluorophenyl)-5-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1-(1-methylbenzotriazol-5-yl)ethanone
CID 58408186
N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]quinoline-3-carboxamide
CID 90243092
N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-2-methyl-3H-benzimidazole-5-carboxamide
CID 90243089
2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid
CID 166065021
tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 166065031
methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 67400938
methyl 2-(2-chloro-1,3-benzoxazol-5-yl)acetate
CID 66912251
5-(2-methoxy-2-oxoethyl)-1,3-benzoxazole-2-carboxylic acid
CID 77231209
5-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-methylpyridine-2,5-diamine
CID 24752853

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate?
The IUPAC name of methyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate (CID 162190071) is methyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate is CCOc1cc(CN2CC[C@H]3C(Cc4nc5cc(CC(=O)OC)ccc5o4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate?
The InChIKey is ZQEHSTCFXRGKGG-OPAHQHTISA-N. The full InChI is InChI=1S/C35H39FN2O5/c1-4-41-31-17-23(18-32(42-5-2)35(31)24-7-10-26(36)11-8-24)21-38-15-14-27-25(9-12-29(27)38)20-33-37-28-16-22(19-34(39)40-3)6-13-30(28)43-33/h6-8,10-11,13,16-18,25,27,29H,4-5,9,12,14-15,19-21H2,1-3H3/t25?,27-,29+/m0/s1.
What are the key properties of methyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate?
methyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate has a molecular weight of 586.70 g/mol, XLogP of 6.99, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]methyl]-1,3-benzoxazol-5-yl]acetate is sourced from PubChem (CID 162190071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).