ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate

C17H24FN3O3 — CID 97189636

IUPACethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C17H24FN3O3/c1-4-24-17(23)21-10-8-20(9-11-21)16(22)15(19(2)3)13-6-5-7-14(18)12-13/h5-7,12,15H,4,8-11H2,1-3H3/t15-/m0/s1
InChIKeyOPOCCOGGOGNRGF-HNNXBMFYSA-N
MW337.40 g/mol
LogP1.73
Rot. Bonds4

About ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate (PubChem CID 97189636) has the molecular formula C17H24FN3O3 and a molecular weight of 337.40 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate
PubChem CID97189636
Molecular FormulaC17H24FN3O3
Molecular Weight337.40 g/mol
Exact Mass337.18
IUPAC Nameethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C17H24FN3O3/c1-4-24-17(23)21-10-8-20(9-11-21)16(22)15(19(2)3)13-6-5-7-14(18)12-13/h5-7,12,15H,4,8-11H2,1-3H3/t15-/m0/s1
InChIKeyOPOCCOGGOGNRGF-HNNXBMFYSA-N
XLogP1.73
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-acetyl-1,4-diazepan-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 97193247
2-(dimethylamino)-1-[4-(ethoxymethyl)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 72894693
(2R)-2-(dimethylamino)-2-(3-fluorophenyl)-1-thiomorpholin-4-ylethanone
CID 97199367
1-(4,4-difluoropiperidin-1-yl)-2-(dimethylamino)-2-(3-fluorophenyl)ethanone
CID 72898908
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone
CID 97153427
2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(3-methoxypropyl)piperazin-1-yl]ethanone
CID 72933969
1-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidine-4-carbonitrile
CID 97205777
ethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate
CID 84757480
ethyl 4-[(2S)-2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate
CID 97124771
2-(dimethylamino)-2-(3-fluorophenyl)-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 72869087
4-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
CID 97116910
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 97205848

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate (CID 97189636) is ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate?
The InChIKey is OPOCCOGGOGNRGF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24FN3O3/c1-4-24-17(23)21-10-8-20(9-11-21)16(22)15(19(2)3)13-6-5-7-14(18)12-13/h5-7,12,15H,4,8-11H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 97189636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).