[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C27H37ClN4O6S — CID 52946733

About [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 52946733) has the molecular formula C27H37ClN4O6S and a molecular weight of 581.14 g/mol. Its IUPAC name is [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 52946733
• Molecular Formula: C27H37ClN4O6S
• Molecular Weight: 581.14 g/mol
• Exact Mass: 580.21
• IUPAC Name: [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: CCNC(=O)N1C2CCC1CN(C(=O)OC1([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2
• InChI: InChI=1S/C27H37ClN4O6S/c1-2-29-25(33)31-20-7-8-21(31)15-30(14-20)26(34)38-27(11-12-27)24-17-37-16-22(13-18-3-4-18)32(24)39(35,36)23-9-5-19(28)6-10-23/h5-6,9-10,18,20-22,24H,2-4,7-8,11-17H2,1H3,(H,29,33)/t20?,21?,22-,24-/m1/s1
• InChIKey: WQUXILRTVPBVCS-HNYUPJOQSA-N
• XLogP: 3.45
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.14
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 52946733) is [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

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

The canonical SMILES for [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CCNC(=O)N1C2CCC1CN(C(=O)OC1([C@H]3COC[C@@H](CC4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC1)C2.

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

The InChIKey is WQUXILRTVPBVCS-HNYUPJOQSA-N. The full InChI is InChI=1S/C27H37ClN4O6S/c1-2-29-25(33)31-20-7-8-21(31)15-30(14-20)26(34)38-27(11-12-27)24-17-37-16-22(13-18-3-4-18)32(24)39(35,36)23-9-5-19(28)6-10-23/h5-6,9-10,18,20-22,24H,2-4,7-8,11-17H2,1H3,(H,29,33)/t20?,21?,22-,24-/m1/s1.

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

[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 581.14 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] 8-(ethylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 52946733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).