[1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C27H38ClN3O5S — CID 58602854

About [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

[1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 58602854) has the molecular formula C27H38ClN3O5S and a molecular weight of 552.14 g/mol. Its IUPAC name is [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 58602854
• Molecular Formula: C27H38ClN3O5S
• Molecular Weight: 552.14 g/mol
• Exact Mass: 551.22
• IUPAC Name: [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CCCN1C2CCC1CN(C(=O)OC1([C@H]3CO[C@H](C)[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2
• InChI: InChI=1S/C27H38ClN3O5S/c1-3-14-30-21-8-9-22(30)16-29(15-21)26(32)36-27(12-13-27)24-17-35-18(2)25(19-4-5-19)31(24)37(33,34)23-10-6-20(28)7-11-23/h6-7,10-11,18-19,21-22,24-25H,3-5,8-9,12-17H2,1-2H3/t18-,21?,22?,24-,25+/m1/s1
• InChIKey: CPPQYMNCFFAREM-LRHYGLQESA-N
• XLogP: 4.12
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.14
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 58602854) is [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CCCN1C2CCC1CN(C(=O)OC1([C@H]3CO[C@H](C)[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2.

What is the InChIKey of [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is CPPQYMNCFFAREM-LRHYGLQESA-N. The full InChI is InChI=1S/C27H38ClN3O5S/c1-3-14-30-21-8-9-22(30)16-29(15-21)26(32)36-27(12-13-27)24-17-35-18(2)25(19-4-5-19)31(24)37(33,34)23-10-6-20(28)7-11-23/h6-7,10-11,18-19,21-22,24-25H,3-5,8-9,12-17H2,1-2H3/t18-,21?,22?,24-,25+/m1/s1.

What are the key properties of [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

[1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 552.14 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 8-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 58602854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).