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

C14H23FN2O3 — CID 58778931

IUPACethyl 2-[1-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(C(=O)[C@@H]2C[C@H](F)CN2)CC1
InChIInChI=1S/C14H23FN2O3/c1-2-20-13(18)7-10-3-5-17(6-4-10)14(19)12-8-11(15)9-16-12/h10-12,16H,2-9H2,1H3/t11-,12-/m0/s1
InChIKeySGBWXDLMDGPEEF-RYUDHWBXSA-N
MW286.35 g/mol
LogP0.88
Rot. Bonds4

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

ethyl 2-[1-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]piperidin-4-yl]acetate (PubChem CID 58778931) has the molecular formula C14H23FN2O3 and a molecular weight of 286.35 g/mol. Its IUPAC name is ethyl 2-[1-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]piperidin-4-yl]acetate
PubChem CID58778931
Molecular FormulaC14H23FN2O3
Molecular Weight286.35 g/mol
Exact Mass286.17
IUPAC Nameethyl 2-[1-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(C(=O)[C@@H]2C[C@H](F)CN2)CC1
InChIInChI=1S/C14H23FN2O3/c1-2-20-13(18)7-10-3-5-17(6-4-10)14(19)12-8-11(15)9-16-12/h10-12,16H,2-9H2,1H3/t11-,12-/m0/s1
InChIKeySGBWXDLMDGPEEF-RYUDHWBXSA-N
XLogP0.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]piperidin-4-yl]acetate (CID 58778931) is ethyl 2-[1-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(C(=O)[C@@H]2C[C@H](F)CN2)CC1.
What is the InChIKey of ethyl 2-[1-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]piperidin-4-yl]acetate?
The InChIKey is SGBWXDLMDGPEEF-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H23FN2O3/c1-2-20-13(18)7-10-3-5-17(6-4-10)14(19)12-8-11(15)9-16-12/h10-12,16H,2-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of ethyl 2-[1-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]piperidin-4-yl]acetate?
ethyl 2-[1-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]piperidin-4-yl]acetate has a molecular weight of 286.35 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]piperidin-4-yl]acetate is sourced from PubChem (CID 58778931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).