2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate

C28H35F2NO4 — CID 155054674

IUPAC2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate
SMILESC[C@@H]1CC(OCc2ccccc2)C(COC2CCC(c3ccccc3)CC2)N1C(=O)OCC(F)F
InChIInChI=1S/C28H35F2NO4/c1-20-16-26(34-17-21-8-4-2-5-9-21)25(31(20)28(32)35-19-27(29)30)18-33-24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-11,20,23-27H,12-19H2,1H3/t20-,23?,24?,25?,26?/m1/s1
InChIKeyJSMFLPUDIMPYBU-ZZCCBDMVSA-N
MW487.59 g/mol
LogP6.18
Rot. Bonds9

About 2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate

2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 155054674) has the molecular formula C28H35F2NO4 and a molecular weight of 487.59 g/mol. Its IUPAC name is 2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID155054674
Molecular FormulaC28H35F2NO4
Molecular Weight487.59 g/mol
Exact Mass487.25
IUPAC Name2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate
SMILESC[C@@H]1CC(OCc2ccccc2)C(COC2CCC(c3ccccc3)CC2)N1C(=O)OCC(F)F
InChIInChI=1S/C28H35F2NO4/c1-20-16-26(34-17-21-8-4-2-5-9-21)25(31(20)28(32)35-19-27(29)30)18-33-24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-11,20,23-27H,12-19H2,1H3/t20-,23?,24?,25?,26?/m1/s1
InChIKeyJSMFLPUDIMPYBU-ZZCCBDMVSA-N
XLogP6.18
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate (CID 155054674) is 2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate is C[C@@H]1CC(OCc2ccccc2)C(COC2CCC(c3ccccc3)CC2)N1C(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is JSMFLPUDIMPYBU-ZZCCBDMVSA-N. The full InChI is InChI=1S/C28H35F2NO4/c1-20-16-26(34-17-21-8-4-2-5-9-21)25(31(20)28(32)35-19-27(29)30)18-33-24-14-12-23(13-15-24)22-10-6-3-7-11-22/h2-11,20,23-27H,12-19H2,1H3/t20-,23?,24?,25?,26?/m1/s1.
What are the key properties of 2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate?
2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 487.59 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 155054674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).