ethyl 2-[1-[(2S)-2-fluoropyrrolidine-1-carbonyl]piperidin-4-yl]acetate

C14H23FN2O3 — CID 67406179

IUPACethyl 2-[1-[(2S)-2-fluoropyrrolidine-1-carbonyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(C(=O)N2CCC[C@@H]2F)CC1
InChIInChI=1S/C14H23FN2O3/c1-2-20-13(18)10-11-5-8-16(9-6-11)14(19)17-7-3-4-12(17)15/h11-12H,2-10H2,1H3/t12-/m1/s1
InChIKeyLQBKBAFIFDSELI-GFCCVEGCSA-N
MW286.35 g/mol
LogP2.16
Rot. Bonds3

About ethyl 2-[1-[(2S)-2-fluoropyrrolidine-1-carbonyl]piperidin-4-yl]acetate

ethyl 2-[1-[(2S)-2-fluoropyrrolidine-1-carbonyl]piperidin-4-yl]acetate (PubChem CID 67406179) has the molecular formula C14H23FN2O3 and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 2-[1-[(2S)-2-fluoropyrrolidine-1-carbonyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(2S)-2-fluoropyrrolidine-1-carbonyl]piperidin-4-yl]acetate
PubChem CID67406179
Molecular FormulaC14H23FN2O3
Molecular Weight286.35 g/mol
Exact Mass286.17
IUPAC Nameethyl 2-[1-[(2S)-2-fluoropyrrolidine-1-carbonyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(C(=O)N2CCC[C@@H]2F)CC1
InChIInChI=1S/C14H23FN2O3/c1-2-20-13(18)10-11-5-8-16(9-6-11)14(19)17-7-3-4-12(17)15/h11-12H,2-10H2,1H3/t12-/m1/s1
InChIKeyLQBKBAFIFDSELI-GFCCVEGCSA-N
XLogP2.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1-iodopiperidin-4-yl)acetate
CID 122597467
methyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143987210
butan-2-yl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 150128918
butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 70848391
(2-ethoxy-2-oxoethyl) 2-(1-methylpiperidin-4-yl)acetate
CID 59843350
ethyl 3-[2-(2-ethoxy-2-oxoethyl)pyrrolidin-1-yl]-3-oxopropanoate
CID 139663966
ethyl 2-[1-(2-chloroethyl)piperidin-4-yl]acetate
CID 167238016
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
2-[1-(4-ethoxy-4-oxobutanoyl)piperidin-4-yl]acetic acid
CID 79615731
ethyl 2-[(1R,3S)-3-(2-ethoxy-2-oxoethyl)cyclohexyl]acetate
CID 58358703
ethyl 2-[4-(aminomethyl)cyclohexyl]acetate
CID 70333182
ethyl acetate;ethyl 2-cyclohexylacetate
CID 66912131

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2S)-2-fluoropyrrolidine-1-carbonyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[(2S)-2-fluoropyrrolidine-1-carbonyl]piperidin-4-yl]acetate (CID 67406179) is ethyl 2-[1-[(2S)-2-fluoropyrrolidine-1-carbonyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(2S)-2-fluoropyrrolidine-1-carbonyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(2S)-2-fluoropyrrolidine-1-carbonyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(C(=O)N2CCC[C@@H]2F)CC1.
What is the InChIKey of ethyl 2-[1-[(2S)-2-fluoropyrrolidine-1-carbonyl]piperidin-4-yl]acetate?
The InChIKey is LQBKBAFIFDSELI-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H23FN2O3/c1-2-20-13(18)10-11-5-8-16(9-6-11)14(19)17-7-3-4-12(17)15/h11-12H,2-10H2,1H3/t12-/m1/s1.
What are the key properties of ethyl 2-[1-[(2S)-2-fluoropyrrolidine-1-carbonyl]piperidin-4-yl]acetate?
ethyl 2-[1-[(2S)-2-fluoropyrrolidine-1-carbonyl]piperidin-4-yl]acetate has a molecular weight of 286.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2S)-2-fluoropyrrolidine-1-carbonyl]piperidin-4-yl]acetate is sourced from PubChem (CID 67406179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).