ethyl 4-[[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C21H29FN2O3 — CID 50746928

IUPACethyl 4-[[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNC(=O)N2CCCC2c2ccc(F)cc2)CC1
InChIInChI=1S/C21H29FN2O3/c1-2-27-20(25)17-7-5-15(6-8-17)14-23-21(26)24-13-3-4-19(24)16-9-11-18(22)12-10-16/h9-12,15,17,19H,2-8,13-14H2,1H3,(H,23,26)
InChIKeyUIAFPQDGNGAHNR-UHFFFAOYSA-N
MW376.47 g/mol
LogP4.04
Rot. Bonds5

About ethyl 4-[[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate

ethyl 4-[[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 50746928) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is ethyl 4-[[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID50746928
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Nameethyl 4-[[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNC(=O)N2CCCC2c2ccc(F)cc2)CC1
InChIInChI=1S/C21H29FN2O3/c1-2-27-20(25)17-7-5-15(6-8-17)14-23-21(26)24-13-3-4-19(24)16-9-11-18(22)12-10-16/h9-12,15,17,19H,2-8,13-14H2,1H3,(H,23,26)
InChIKeyUIAFPQDGNGAHNR-UHFFFAOYSA-N
XLogP4.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 50746928) is ethyl 4-[[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CNC(=O)N2CCCC2c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is UIAFPQDGNGAHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-2-27-20(25)17-7-5-15(6-8-17)14-23-21(26)24-13-3-4-19(24)16-9-11-18(22)12-10-16/h9-12,15,17,19H,2-8,13-14H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 376.47 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 50746928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).