(2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride

C34H40ClNO4 — CID 11006240

IUPAC(2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H]2[C@@H](c3ccccc3)[C@@H](C(=O)O)[NH2+][C@H]2c2ccccc2)C1.[Cl-]
InChIInChI=1S/C34H39NO4.ClH/c1-22-19-20-26(34(2,3)25-17-11-6-12-18-25)27(21-22)39-33(38)29-28(23-13-7-4-8-14-23)31(32(36)37)35-30(29)24-15-9-5-10-16-24;/h4-18,22,26-31,35H,19-21H2,1-3H3,(H,36,37);1H/t22-,26-,27-,28-,29-,30+,31+;/m1./s1
InChIKeyXTPWJIFPUOSJDE-LLWKXUHOSA-N
MW562.15 g/mol
LogP2.49
Rot. Bonds7

About (2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride

(2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride (PubChem CID 11006240) has the molecular formula C34H40ClNO4 and a molecular weight of 562.15 g/mol. Its IUPAC name is (2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride.

Molecular Properties

Compound Name(2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride
PubChem CID11006240
Molecular FormulaC34H40ClNO4
Molecular Weight562.15 g/mol
Exact Mass561.26
IUPAC Name(2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H]2[C@@H](c3ccccc3)[C@@H](C(=O)O)[NH2+][C@H]2c2ccccc2)C1.[Cl-]
InChIInChI=1S/C34H39NO4.ClH/c1-22-19-20-26(34(2,3)25-17-11-6-12-18-25)27(21-22)39-33(38)29-28(23-13-7-4-8-14-23)31(32(36)37)35-30(29)24-15-9-5-10-16-24;/h4-18,22,26-31,35H,19-21H2,1-3H3,(H,36,37);1H/t22-,26-,27-,28-,29-,30+,31+;/m1./s1
InChIKeyXTPWJIFPUOSJDE-LLWKXUHOSA-N
XLogP2.49
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.15
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride?
The IUPAC name of (2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride (CID 11006240) is (2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride.
What is the SMILES notation for (2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride?
The canonical SMILES for (2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@@H]2[C@@H](c3ccccc3)[C@@H](C(=O)O)[NH2+][C@H]2c2ccccc2)C1.[Cl-].
What is the InChIKey of (2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride?
The InChIKey is XTPWJIFPUOSJDE-LLWKXUHOSA-N. The full InChI is InChI=1S/C34H39NO4.ClH/c1-22-19-20-26(34(2,3)25-17-11-6-12-18-25)27(21-22)39-33(38)29-28(23-13-7-4-8-14-23)31(32(36)37)35-30(29)24-15-9-5-10-16-24;/h4-18,22,26-31,35H,19-21H2,1-3H3,(H,36,37);1H/t22-,26-,27-,28-,29-,30+,31+;/m1./s1.
What are the key properties of (2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride?
(2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride has a molecular weight of 562.15 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride is sourced from PubChem (CID 11006240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).