[(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate

C19H26FNO2 — CID 46213456

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate
SMILESCN1CCC[C@H]1COC(=O)C1(c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C19H26FNO2/c1-21-13-5-6-17(21)14-23-18(22)19(11-3-2-4-12-19)15-7-9-16(20)10-8-15/h7-10,17H,2-6,11-14H2,1H3/t17-/m0/s1
InChIKeyFVRJOHOKVCEQNE-KRWDZBQOSA-N
MW319.42 g/mol
LogP3.66
Rot. Bonds4

About [(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate

[(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate (PubChem CID 46213456) has the molecular formula C19H26FNO2 and a molecular weight of 319.42 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate
PubChem CID46213456
Molecular FormulaC19H26FNO2
Molecular Weight319.42 g/mol
Exact Mass319.19
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate
SMILESCN1CCC[C@H]1COC(=O)C1(c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C19H26FNO2/c1-21-13-5-6-17(21)14-23-18(22)19(11-3-2-4-12-19)15-7-9-16(20)10-8-15/h7-10,17H,2-6,11-14H2,1H3/t17-/m0/s1
InChIKeyFVRJOHOKVCEQNE-KRWDZBQOSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate (CID 46213456) is [(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate is CN1CCC[C@H]1COC(=O)C1(c2ccc(F)cc2)CCCCC1.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate?
The InChIKey is FVRJOHOKVCEQNE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26FNO2/c1-21-13-5-6-17(21)14-23-18(22)19(11-3-2-4-12-19)15-7-9-16(20)10-8-15/h7-10,17H,2-6,11-14H2,1H3/t17-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate?
[(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 319.42 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 46213456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).