ethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate

C21H29FN2O4 — CID 25457872

IUPACethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC[C@H](C(=O)c3cc(F)ccc3OC)C2)CC1
InChIInChI=1S/C21H29FN2O4/c1-3-28-21(26)23-11-8-17(9-12-23)24-10-4-5-15(14-24)20(25)18-13-16(22)6-7-19(18)27-2/h6-7,13,15,17H,3-5,8-12,14H2,1-2H3/t15-/m0/s1
InChIKeyWBQCJMKUSLQEEF-HNNXBMFYSA-N
MW392.47 g/mol
LogP3.35
Rot. Bonds5

About ethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 25457872) has the molecular formula C21H29FN2O4 and a molecular weight of 392.47 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate
PubChem CID25457872
Molecular FormulaC21H29FN2O4
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Nameethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC[C@H](C(=O)c3cc(F)ccc3OC)C2)CC1
InChIInChI=1S/C21H29FN2O4/c1-3-28-21(26)23-11-8-17(9-12-23)24-10-4-5-15(14-24)20(25)18-13-16(22)6-7-19(18)27-2/h6-7,13,15,17H,3-5,8-12,14H2,1-2H3/t15-/m0/s1
InChIKeyWBQCJMKUSLQEEF-HNNXBMFYSA-N
XLogP3.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-fluoro-2-methoxyphenyl)-[(3S)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 42196001
(5-fluoro-2-methoxyphenyl)-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 56909608
ethyl 4-[(3R)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873657
ethyl 4-[(3S)-3-[(4-fluoro-2-methylbenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873779
ethyl 4-[(3R)-3-(3,4-dimethoxyanilino)piperidin-1-yl]piperidine-1-carboxylate
CID 42291938
ethyl 1-(5-fluoro-2-methoxybenzoyl)piperidine-4-carboxylate
CID 110761172
ethyl 4-[3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate
CID 45177097
ethyl 4-[3-(4-fluoroanilino)piperidin-1-yl]piperidine-1-carboxylate
CID 45245692
ethyl 4-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]piperidine-1-carboxylate
CID 45217033
[(3R)-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 42402755
ethyl 4-[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]piperidine-1-carboxylate
CID 56917298
ethyl 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 45246994

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate (CID 25457872) is ethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC[C@H](C(=O)c3cc(F)ccc3OC)C2)CC1.
What is the InChIKey of ethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is WBQCJMKUSLQEEF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29FN2O4/c1-3-28-21(26)23-11-8-17(9-12-23)24-10-4-5-15(14-24)20(25)18-13-16(22)6-7-19(18)27-2/h6-7,13,15,17H,3-5,8-12,14H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 392.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 25457872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).