trans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate

C20H26F2N2O4 — CID 97254926

IUPACtrans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@@H]1N1CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C20H26F2N2O4/c1-2-27-19(26)14-7-5-8-16(14)23-10-12-24(13-11-23)18(25)15-6-3-4-9-17(15)28-20(21)22/h3-4,6,9,14,16,20H,2,5,7-8,10-13H2,1H3/t14-,16-/m0/s1
InChIKeyPLGZVAHRVFBJIG-HOCLYGCPSA-N
MW396.43 g/mol
LogP2.78
Rot. Bonds6

About trans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate

trans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate (PubChem CID 97254926) has the molecular formula C20H26F2N2O4 and a molecular weight of 396.43 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate
PubChem CID97254926
Molecular FormulaC20H26F2N2O4
Molecular Weight396.43 g/mol
Exact Mass396.19
IUPAC Nametrans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@@H]1N1CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C20H26F2N2O4/c1-2-27-19(26)14-7-5-8-16(14)23-10-12-24(13-11-23)18(25)15-6-3-4-9-17(15)28-20(21)22/h3-4,6,9,14,16,20H,2,5,7-8,10-13H2,1H3/t14-,16-/m0/s1
InChIKeyPLGZVAHRVFBJIG-HOCLYGCPSA-N
XLogP2.78
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze trans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

[2-(difluoromethoxy)phenyl]-[4-[(1R)-1-(dimethylamino)ethyl]piperidin-1-yl]methanone
CID 97141421
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
2-cyclohexyl-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]ethanone
CID 134001998
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119278786
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-piperidin-2-ylmethanone
CID 119278778
(4-aminophenyl)-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methanone;hydrochloride
CID 119703716
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 55548437
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119278777
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 55548555
4-amino-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]butan-1-one
CID 119278804
cis-ethyl (1S,2R)-2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 12917208
[2-(difluoromethoxy)phenyl]-[(3S)-3-propoxypiperidin-1-yl]methanone
CID 95179553

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate (CID 97254926) is trans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate is CCOC(=O)[C@H]1CCC[C@@H]1N1CCN(C(=O)c2ccccc2OC(F)F)CC1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate?
The InChIKey is PLGZVAHRVFBJIG-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H26F2N2O4/c1-2-27-19(26)14-7-5-8-16(14)23-10-12-24(13-11-23)18(25)15-6-3-4-9-17(15)28-20(21)22/h3-4,6,9,14,16,20H,2,5,7-8,10-13H2,1H3/t14-,16-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate?
trans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate has a molecular weight of 396.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 97254926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).