[1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate

C21H29ClN2O6S — CID 143164472

IUPAC[1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate
SMILESCCCC1(O)CCN(C(=O)OC2([C@H]3COCCN3S(=O)(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C21H29ClN2O6S/c1-2-7-20(26)10-11-23(15-20)19(25)30-21(8-9-21)18-14-29-13-12-24(18)31(27,28)17-5-3-16(22)4-6-17/h3-6,18,26H,2,7-15H2,1H3/t18-,20?/m1/s1
InChIKeyGLOUPKAZQZGBKE-QSVWIEALSA-N
MW472.99 g/mol
LogP2.64
Rot. Bonds6

About [1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate

[1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate (PubChem CID 143164472) has the molecular formula C21H29ClN2O6S and a molecular weight of 472.99 g/mol. Its IUPAC name is [1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate
PubChem CID143164472
Molecular FormulaC21H29ClN2O6S
Molecular Weight472.99 g/mol
Exact Mass472.14
IUPAC Name[1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate
SMILESCCCC1(O)CCN(C(=O)OC2([C@H]3COCCN3S(=O)(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C21H29ClN2O6S/c1-2-7-20(26)10-11-23(15-20)19(25)30-21(8-9-21)18-14-29-13-12-24(18)31(27,28)17-5-3-16(22)4-6-17/h3-6,18,26H,2,7-15H2,1H3/t18-,20?/m1/s1
InChIKeyGLOUPKAZQZGBKE-QSVWIEALSA-N
XLogP2.64
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.99
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate?
The IUPAC name of [1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate (CID 143164472) is [1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate.
What is the SMILES notation for [1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate?
The canonical SMILES for [1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate is CCCC1(O)CCN(C(=O)OC2([C@H]3COCCN3S(=O)(=O)c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of [1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate?
The InChIKey is GLOUPKAZQZGBKE-QSVWIEALSA-N. The full InChI is InChI=1S/C21H29ClN2O6S/c1-2-7-20(26)10-11-23(15-20)19(25)30-21(8-9-21)18-14-29-13-12-24(18)31(27,28)17-5-3-16(22)4-6-17/h3-6,18,26H,2,7-15H2,1H3/t18-,20?/m1/s1.
What are the key properties of [1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate?
[1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate has a molecular weight of 472.99 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R)-4-(4-chlorophenyl)sulfonylmorpholin-3-yl]cyclopropyl] 3-hydroxy-3-propylpyrrolidine-1-carboxylate is sourced from PubChem (CID 143164472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).