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

C33H36FN3O5 — CID 58408171

IUPACmethyl 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
SMILESCCOc1cc(CN2CC[C@H]3C(Nc4nc5ccc(C(=O)OC)cc5o4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C33H36FN3O5/c1-4-40-29-16-20(17-30(41-5-2)31(29)21-6-9-23(34)10-7-21)19-37-15-14-24-25(12-13-27(24)37)35-33-36-26-11-8-22(32(38)39-3)18-28(26)42-33/h6-11,16-18,24-25,27H,4-5,12-15,19H2,1-3H3,(H,35,36)/t24-,25?,27+/m0/s1
InChIKeyYMDMTHOJLZBLIZ-RHXYESGPSA-N
MW573.67 g/mol
LogP6.68
Rot. Bonds10

About 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

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 (PubChem CID 58408171) has the molecular formula C33H36FN3O5 and a molecular weight of 573.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID58408171
Molecular FormulaC33H36FN3O5
Molecular Weight573.67 g/mol
Exact Mass573.26
IUPAC Namemethyl 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
SMILESCCOc1cc(CN2CC[C@H]3C(Nc4nc5ccc(C(=O)OC)cc5o4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C33H36FN3O5/c1-4-40-29-16-20(17-30(41-5-2)31(29)21-6-9-23(34)10-7-21)19-37-15-14-24-25(12-13-27(24)37)35-33-36-26-11-8-22(32(38)39-3)18-28(26)42-33/h6-11,16-18,24-25,27H,4-5,12-15,19H2,1-3H3,(H,35,36)/t24-,25?,27+/m0/s1
InChIKeyYMDMTHOJLZBLIZ-RHXYESGPSA-N
XLogP6.68
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-{[(1S)-2-cyclohexyl-1-({2-[(4-fluorophenyl)amino]ethyl}carbamoyl)ethyl]amino}-1,3-benzoxazole-6-carboxylate
CID 11397519
2-(1-(3,5-Diethoxy-4-fluorobenzyl)piperidin-4-ylamino)benzo[d]oxazole-6-carboxylic acid
CID 16062555
Ethyl 4-((4-(benzo[d]oxazol-2-ylamino)piperidin-1-yl)methyl)-2,6-diethoxybenzoate
CID 46882832
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-carboxylic acid
CID 68254010
methyl 2-[[(2S)-3-cyclohexyl-1-[[(2S)-1-(4-fluoroanilino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,3-benzoxazole-6-carboxylate
CID 11248982
2-[1-(3,5-Diethoxy-4-fluoro-benzyl)-piperidin-4-ylamino]-benzooxazole-6-carboxylic acid methyl ester
CID 16061598
{2-[1-(3,5-Diethoxy-4-fluoro-benzyl)-piperidin-4-ylamino]-benzooxazol-5-yloxy}-acetic acid methyl ester
CID 16061709
{2-[1-(3,5-Diethoxy-4-fluoro-benzyl)-piperidin-4-ylamino]-benzooxazol-5-yl}-acetic acid methyl ester
CID 16061942
2-[2-[[1-[(3,5-Diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]acetic acid
CID 16061943
[1-(3,5-Diethoxy-4-fluoro-benzyl)-piperidin-4-yl]-(5-methoxy-benzooxazol-2-yl)-amine
CID 16061944
[1-(3,5-Diethoxy-4-fluoro-benzyl)-piperidin-4-yl]-[5-(3-methoxy-propoxy)-benzooxazol-2-yl]-amine
CID 16062060
[1-(3,5-Diethoxy-4-fluoro-benzyl)-piperidin-4-yl]-(7-phenyl-benzooxazol-2-yl)-amine
CID 16062689

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(CN2CC[C@H]3C(Nc4nc5ccc(C(=O)OC)cc5o4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is YMDMTHOJLZBLIZ-RHXYESGPSA-N. The full InChI is InChI=1S/C33H36FN3O5/c1-4-40-29-16-20(17-30(41-5-2)31(29)21-6-9-23(34)10-7-21)19-37-15-14-24-25(12-13-27(24)37)35-33-36-26-11-8-22(32(38)39-3)18-28(26)42-33/h6-11,16-18,24-25,27H,4-5,12-15,19H2,1-3H3,(H,35,36)/t24-,25?,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 573.67 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58408171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).