ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate

C15H21FN2O3 — CID 107877221

IUPACethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc([C@H](C)O)cc2F)CC1
InChIInChI=1S/C15H21FN2O3/c1-3-21-15(20)18-8-6-17(7-9-18)14-5-4-12(11(2)19)10-13(14)16/h4-5,10-11,19H,3,6-9H2,1-2H3/t11-/m0/s1
InChIKeyXHPAXYATNLILRK-NSHDSACASA-N
MW296.34 g/mol
LogP2.16
Rot. Bonds3

About ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate

ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate (PubChem CID 107877221) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate
PubChem CID107877221
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Nameethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc([C@H](C)O)cc2F)CC1
InChIInChI=1S/C15H21FN2O3/c1-3-21-15(20)18-8-6-17(7-9-18)14-5-4-12(11(2)19)10-13(14)16/h4-5,10-11,19H,3,6-9H2,1-2H3/t11-/m0/s1
InChIKeyXHPAXYATNLILRK-NSHDSACASA-N
XLogP2.16
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 107877088
tert-butyl 4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 20785651
ethyl 4-[3-fluoro-2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 107877235
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 43505896
(1S)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939132
[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 42946468
ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate
CID 107877129
ethyl 4-[2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 107877242
benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate
CID 20785559
1-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836510
(1R)-1-[4-(4-ethyl-4-methylpiperidin-1-yl)-3-fluorophenyl]ethanol
CID 78941130

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate (CID 107877221) is ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc([C@H](C)O)cc2F)CC1.
What is the InChIKey of ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate?
The InChIKey is XHPAXYATNLILRK-NSHDSACASA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-3-21-15(20)18-8-6-17(7-9-18)14-5-4-12(11(2)19)10-13(14)16/h4-5,10-11,19H,3,6-9H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate?
ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate has a molecular weight of 296.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 107877221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).