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

C24H32ClN3O5S — CID 59389227

IUPAC[1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESC[C@H]1OC[C@H](C2(OC(=O)N3CC4CCC(C3)N4)CC2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1C1CC1
InChIInChI=1S/C24H32ClN3O5S/c1-15-22(16-2-3-16)28(34(30,31)20-8-4-17(25)5-9-20)21(14-32-15)24(10-11-24)33-23(29)27-12-18-6-7-19(13-27)26-18/h4-5,8-9,15-16,18-19,21-22,26H,2-3,6-7,10-14H2,1H3/t15-,18?,19?,21-,22+/m1/s1
InChIKeyOCPKXXMFIRIVPJ-MNLLIBRBSA-N
MW510.06 g/mol
LogP3.00
Rot. Bonds5

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

[1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 59389227) has the molecular formula C24H32ClN3O5S and a molecular weight of 510.06 g/mol. Its IUPAC name is [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 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] 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID59389227
Molecular FormulaC24H32ClN3O5S
Molecular Weight510.06 g/mol
Exact Mass509.18
IUPAC Name[1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESC[C@H]1OC[C@H](C2(OC(=O)N3CC4CCC(C3)N4)CC2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1C1CC1
InChIInChI=1S/C24H32ClN3O5S/c1-15-22(16-2-3-16)28(34(30,31)20-8-4-17(25)5-9-20)21(14-32-15)24(10-11-24)33-23(29)27-12-18-6-7-19(13-27)26-18/h4-5,8-9,15-16,18-19,21-22,26H,2-3,6-7,10-14H2,1H3/t15-,18?,19?,21-,22+/m1/s1
InChIKeyOCPKXXMFIRIVPJ-MNLLIBRBSA-N
XLogP3.00
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.06
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 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] 3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 59389227) is [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 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] 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] 3,8-diazabicyclo[3.2.1]octane-3-carboxylate is C[C@H]1OC[C@H](C2(OC(=O)N3CC4CCC(C3)N4)CC2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1C1CC1.
What is the InChIKey of [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is OCPKXXMFIRIVPJ-MNLLIBRBSA-N. The full InChI is InChI=1S/C24H32ClN3O5S/c1-15-22(16-2-3-16)28(34(30,31)20-8-4-17(25)5-9-20)21(14-32-15)24(10-11-24)33-23(29)27-12-18-6-7-19(13-27)26-18/h4-5,8-9,15-16,18-19,21-22,26H,2-3,6-7,10-14H2,1H3/t15-,18?,19?,21-,22+/m1/s1.
What are the key properties of [1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
[1-[(3R,5R,6R)-4-(4-chlorophenyl)sulfonyl-5-cyclopropyl-6-methylmorpholin-3-yl]cyclopropyl] 3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 510.06 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 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] 3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 59389227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).