2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate

C23H32ClNO4 — CID 101133650

IUPAC2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C23H32ClNO4/c1-13(2)17-10-5-14(3)11-20(17)29-22(26)18-12-19(23(27)28-4)25-21(18)15-6-8-16(24)9-7-15/h6-9,13-14,17-21,25H,5,10-12H2,1-4H3/t14-,17+,18+,19+,20-,21+/m1/s1
InChIKeyKUFKXNIVCBTDFZ-CBQIQWOPSA-N
MW421.97 g/mol
LogP4.54
Rot. Bonds5

About 2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate

2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate (PubChem CID 101133650) has the molecular formula C23H32ClNO4 and a molecular weight of 421.97 g/mol. Its IUPAC name is 2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate
PubChem CID101133650
Molecular FormulaC23H32ClNO4
Molecular Weight421.97 g/mol
Exact Mass421.20
IUPAC Name2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@H](c2ccc(Cl)cc2)N1
InChIInChI=1S/C23H32ClNO4/c1-13(2)17-10-5-14(3)11-20(17)29-22(26)18-12-19(23(27)28-4)25-21(18)15-6-8-16(24)9-7-15/h6-9,13-14,17-21,25H,5,10-12H2,1-4H3/t14-,17+,18+,19+,20-,21+/m1/s1
InChIKeyKUFKXNIVCBTDFZ-CBQIQWOPSA-N
XLogP4.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate (CID 101133650) is 2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate is COC(=O)[C@@H]1C[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@H](c2ccc(Cl)cc2)N1.
What is the InChIKey of 2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate?
The InChIKey is KUFKXNIVCBTDFZ-CBQIQWOPSA-N. The full InChI is InChI=1S/C23H32ClNO4/c1-13(2)17-10-5-14(3)11-20(17)29-22(26)18-12-19(23(27)28-4)25-21(18)15-6-8-16(24)9-7-15/h6-9,13-14,17-21,25H,5,10-12H2,1-4H3/t14-,17+,18+,19+,20-,21+/m1/s1.
What are the key properties of 2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate?
2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate has a molecular weight of 421.97 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 101133650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).