[1-[(3R,5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-ylmorpholin-3-yl]cyclopropyl] (3S)-3-hydroxypyrrolidine-1-carboxylate

C22H32N2O6S — CID 143164502

IUPAC[1-[(3R,5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-ylmorpholin-3-yl]cyclopropyl] (3S)-3-hydroxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(C)C)COC[C@@H]2C2(OC(=O)N3CC[C@H](O)C3)CC2)cc1
InChIInChI=1S/C22H32N2O6S/c1-15(2)19-13-29-14-20(24(19)31(27,28)18-6-4-16(3)5-7-18)22(9-10-22)30-21(26)23-11-8-17(25)12-23/h4-7,15,17,19-20,25H,8-14H2,1-3H3/t17-,19-,20+/m0/s1
InChIKeyNBWILEZWNFQCCC-YSIASYRMSA-N
MW452.57 g/mol
LogP2.14
Rot. Bonds5

About [1-[(3R,5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-ylmorpholin-3-yl]cyclopropyl] (3S)-3-hydroxypyrrolidine-1-carboxylate

[1-[(3R,5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-ylmorpholin-3-yl]cyclopropyl] (3S)-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 143164502) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is [1-[(3R,5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-ylmorpholin-3-yl]cyclopropyl] (3S)-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[1-[(3R,5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-ylmorpholin-3-yl]cyclopropyl] (3S)-3-hydroxypyrrolidine-1-carboxylate
PubChem CID143164502
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Name[1-[(3R,5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-ylmorpholin-3-yl]cyclopropyl] (3S)-3-hydroxypyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(C)C)COC[C@@H]2C2(OC(=O)N3CC[C@H](O)C3)CC2)cc1
InChIInChI=1S/C22H32N2O6S/c1-15(2)19-13-29-14-20(24(19)31(27,28)18-6-4-16(3)5-7-18)22(9-10-22)30-21(26)23-11-8-17(25)12-23/h4-7,15,17,19-20,25H,8-14H2,1-3H3/t17-,19-,20+/m0/s1
InChIKeyNBWILEZWNFQCCC-YSIASYRMSA-N
XLogP2.14
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R,5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-ylmorpholin-3-yl]cyclopropyl] (3S)-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of [1-[(3R,5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-ylmorpholin-3-yl]cyclopropyl] (3S)-3-hydroxypyrrolidine-1-carboxylate (CID 143164502) is [1-[(3R,5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-ylmorpholin-3-yl]cyclopropyl] (3S)-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for [1-[(3R,5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-ylmorpholin-3-yl]cyclopropyl] (3S)-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for [1-[(3R,5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-ylmorpholin-3-yl]cyclopropyl] (3S)-3-hydroxypyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)N2[C@H](C(C)C)COC[C@@H]2C2(OC(=O)N3CC[C@H](O)C3)CC2)cc1.
What is the InChIKey of [1-[(3R,5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-ylmorpholin-3-yl]cyclopropyl] (3S)-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is NBWILEZWNFQCCC-YSIASYRMSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-15(2)19-13-29-14-20(24(19)31(27,28)18-6-4-16(3)5-7-18)22(9-10-22)30-21(26)23-11-8-17(25)12-23/h4-7,15,17,19-20,25H,8-14H2,1-3H3/t17-,19-,20+/m0/s1.
What are the key properties of [1-[(3R,5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-ylmorpholin-3-yl]cyclopropyl] (3S)-3-hydroxypyrrolidine-1-carboxylate?
[1-[(3R,5R)-4-(4-methylphenyl)sulfonyl-5-propan-2-ylmorpholin-3-yl]cyclopropyl] (3S)-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 2.14, 5 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-methylphenyl)sulfonyl-5-propan-2-ylmorpholin-3-yl]cyclopropyl] (3S)-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 143164502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).