ethyl 4-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate

C16H21FN2O2 — CID 95788693

IUPACethyl 4-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2CCc3ccc(F)cc32)CC1
InChIInChI=1S/C16H21FN2O2/c1-2-21-16(20)19-9-7-18(8-10-19)15-6-4-12-3-5-13(17)11-14(12)15/h3,5,11,15H,2,4,6-10H2,1H3/t15-/m0/s1
InChIKeyHQRDJHKNMCFLPS-HNNXBMFYSA-N
MW292.35 g/mol
LogP2.59
Rot. Bonds2

About ethyl 4-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate

ethyl 4-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate (PubChem CID 95788693) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is ethyl 4-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
PubChem CID95788693
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Nameethyl 4-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2CCc3ccc(F)cc32)CC1
InChIInChI=1S/C16H21FN2O2/c1-2-21-16(20)19-9-7-18(8-10-19)15-6-4-12-3-5-13(17)11-14(12)15/h3,5,11,15H,2,4,6-10H2,1H3/t15-/m0/s1
InChIKeyHQRDJHKNMCFLPS-HNNXBMFYSA-N
XLogP2.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate (CID 95788693) is ethyl 4-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@H]2CCc3ccc(F)cc32)CC1.
What is the InChIKey of ethyl 4-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate?
The InChIKey is HQRDJHKNMCFLPS-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-2-21-16(20)19-9-7-18(8-10-19)15-6-4-12-3-5-13(17)11-14(12)15/h3,5,11,15H,2,4,6-10H2,1H3/t15-/m0/s1.
What are the key properties of ethyl 4-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate?
ethyl 4-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 95788693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).