tert-butyl (1S,2S,3R,5R)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C43H52Cl3N3O5 — CID 67148618

About tert-butyl (1S,2S,3R,5R)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2S,3R,5R)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67148618) has the molecular formula C43H52Cl3N3O5 and a molecular weight of 797.26 g/mol. Its IUPAC name is tert-butyl (1S,2S,3R,5R)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,2S,3R,5R)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 67148618
• Molecular Formula: C43H52Cl3N3O5
• Molecular Weight: 797.26 g/mol
• Exact Mass: 795.30
• IUPAC Name: tert-butyl (1S,2S,3R,5R)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCCc1ccc(Cl)c(CN(C(=O)[C@H]2[C@H](c3ccc(N4CCC(Oc5c(Cl)cc(C)cc5Cl)C4)cc3)C[C@H]3CC[C@@H]2N3C(=O)OC(C)(C)C)C2CC2)c1
• InChI: InChI=1S/C43H52Cl3N3O5/c1-26-20-36(45)40(37(46)21-26)53-33-16-18-47(25-33)30-9-7-28(8-10-30)34-23-32-13-15-38(49(32)42(51)54-43(2,3)4)39(34)41(50)48(31-11-12-31)24-29-22-27(17-19-52-5)6-14-35(29)44/h6-10,14,20-22,31-34,38-39H,11-13,15-19,23-25H2,1-5H3/t32-,33?,34+,38+,39+/m1/s1
• InChIKey: WGEBDSYOJAZGEH-BWTSKDGPSA-N
• XLogP: 9.86
• TPSA: 71.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.26
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3R,5R)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,2S,3R,5R)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67148618) is tert-butyl (1S,2S,3R,5R)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,2S,3R,5R)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,2S,3R,5R)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COCCc1ccc(Cl)c(CN(C(=O)[C@H]2[C@H](c3ccc(N4CCC(Oc5c(Cl)cc(C)cc5Cl)C4)cc3)C[C@H]3CC[C@@H]2N3C(=O)OC(C)(C)C)C2CC2)c1.

What is the InChIKey of tert-butyl (1S,2S,3R,5R)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is WGEBDSYOJAZGEH-BWTSKDGPSA-N. The full InChI is InChI=1S/C43H52Cl3N3O5/c1-26-20-36(45)40(37(46)21-26)53-33-16-18-47(25-33)30-9-7-28(8-10-30)34-23-32-13-15-38(49(32)42(51)54-43(2,3)4)39(34)41(50)48(31-11-12-31)24-29-22-27(17-19-52-5)6-14-35(29)44/h6-10,14,20-22,31-34,38-39H,11-13,15-19,23-25H2,1-5H3/t32-,33?,34+,38+,39+/m1/s1.

What are the key properties of tert-butyl (1S,2S,3R,5R)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,2S,3R,5R)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 797.26 g/mol, XLogP of 9.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,2S,3R,5R)-2-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl-cyclopropylcarbamoyl]-3-[4-[3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67148618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).