ethyl 2-[1-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate

C21H29FN2O3 — CID 50746908

IUPACethyl 2-[1-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)N2CCCC2c2cccc(F)c2)CCCCC1
InChIInChI=1S/C21H29FN2O3/c1-2-27-19(25)15-21(11-4-3-5-12-21)23-20(26)24-13-7-10-18(24)16-8-6-9-17(22)14-16/h6,8-9,14,18H,2-5,7,10-13,15H2,1H3,(H,23,26)
InChIKeyNCIKJUSTIPUDKN-UHFFFAOYSA-N
MW376.47 g/mol
LogP4.33
Rot. Bonds5

About ethyl 2-[1-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate

ethyl 2-[1-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate (PubChem CID 50746908) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is ethyl 2-[1-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
PubChem CID50746908
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Nameethyl 2-[1-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate
SMILESCCOC(=O)CC1(NC(=O)N2CCCC2c2cccc(F)c2)CCCCC1
InChIInChI=1S/C21H29FN2O3/c1-2-27-19(25)15-21(11-4-3-5-12-21)23-20(26)24-13-7-10-18(24)16-8-6-9-17(22)14-16/h6,8-9,14,18H,2-5,7,10-13,15H2,1H3,(H,23,26)
InChIKeyNCIKJUSTIPUDKN-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[1-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate (CID 50746908) is ethyl 2-[1-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[1-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[1-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate is CCOC(=O)CC1(NC(=O)N2CCCC2c2cccc(F)c2)CCCCC1.
What is the InChIKey of ethyl 2-[1-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate?
The InChIKey is NCIKJUSTIPUDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-2-27-19(25)15-21(11-4-3-5-12-21)23-20(26)24-13-7-10-18(24)16-8-6-9-17(22)14-16/h6,8-9,14,18H,2-5,7,10-13,15H2,1H3,(H,23,26).
What are the key properties of ethyl 2-[1-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate?
ethyl 2-[1-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate has a molecular weight of 376.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]cyclohexyl]acetate is sourced from PubChem (CID 50746908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).