methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate

C19H26FNO3 — CID 130187181

IUPACmethyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(F)CN(C2CCCCC2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H26FNO3/c1-23-16-10-8-14(9-11-16)17-12-21(15-6-4-3-5-7-15)13-19(17,20)18(22)24-2/h8-11,15,17H,3-7,12-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyZBZGYVDPZVUMCW-HKUYNNGSSA-N
MW335.42 g/mol
LogP3.31
Rot. Bonds4

About methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate

methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 130187181) has the molecular formula C19H26FNO3 and a molecular weight of 335.42 g/mol. Its IUPAC name is methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID130187181
Molecular FormulaC19H26FNO3
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Namemethyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@]1(F)CN(C2CCCCC2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C19H26FNO3/c1-23-16-10-8-14(9-11-16)17-12-21(15-6-4-3-5-7-15)13-19(17,20)18(22)24-2/h8-11,15,17H,3-7,12-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyZBZGYVDPZVUMCW-HKUYNNGSSA-N
XLogP3.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate (CID 130187181) is methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@]1(F)CN(C2CCCCC2)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is ZBZGYVDPZVUMCW-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H26FNO3/c1-23-16-10-8-14(9-11-16)17-12-21(15-6-4-3-5-7-15)13-19(17,20)18(22)24-2/h8-11,15,17H,3-7,12-13H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 335.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 130187181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).