[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (1R,5S)-8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C26H36ClN3O6S — CID 11519671

About [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (1R,5S)-8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (1R,5S)-8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 11519671) has the molecular formula C26H36ClN3O6S and a molecular weight of 554.11 g/mol. Its IUPAC name is [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (1R,5S)-8-(2-hydroxyethyl)-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] (1R,5S)-8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 11519671
• Molecular Formula: C26H36ClN3O6S
• Molecular Weight: 554.11 g/mol
• Exact Mass: 553.20
• IUPAC Name: [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (1R,5S)-8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
• SMILES: O=C(OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C[C@H]2CC[C@@H](C1)N2CCO
• InChI: InChI=1S/C26H36ClN3O6S/c27-19-3-7-23(8-4-19)37(33,34)30-22(13-18-1-2-18)16-35-17-24(30)26(9-10-26)36-25(32)28-14-20-5-6-21(15-28)29(20)11-12-31/h3-4,7-8,18,20-22,24,31H,1-2,5-6,9-17H2/t20-,21+,22-,24-/m1/s1
• InChIKey: FJKZYQSIFVSZGU-JTOYRKQZSA-N
• XLogP: 2.71
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.11
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (1R,5S)-8-(2-hydroxyethyl)-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] (1R,5S)-8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 11519671) is [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (1R,5S)-8-(2-hydroxyethyl)-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] (1R,5S)-8-(2-hydroxyethyl)-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] (1R,5S)-8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is O=C(OC1([C@H]2COC[C@@H](CC3CC3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C[C@H]2CC[C@@H](C1)N2CCO.

What is the InChIKey of [1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (1R,5S)-8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is FJKZYQSIFVSZGU-JTOYRKQZSA-N. The full InChI is InChI=1S/C26H36ClN3O6S/c27-19-3-7-23(8-4-19)37(33,34)30-22(13-18-1-2-18)16-35-17-24(30)26(9-10-26)36-25(32)28-14-20-5-6-21(15-28)29(20)11-12-31/h3-4,7-8,18,20-22,24,31H,1-2,5-6,9-17H2/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] (1R,5S)-8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?

[1-[(3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholin-3-yl]cyclopropyl] (1R,5S)-8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 554.11 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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] (1R,5S)-8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 11519671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).