ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate

C15H22FN3O2 — CID 107877129

IUPACethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(F)cc2[C@H](C)N)CC1
InChIInChI=1S/C15H22FN3O2/c1-3-21-15(20)19-8-6-18(7-9-19)14-5-4-12(16)10-13(14)11(2)17/h4-5,10-11H,3,6-9,17H2,1-2H3/t11-/m0/s1
InChIKeyAPWPXJHPCGIRPG-NSHDSACASA-N
MW295.36 g/mol
LogP2.12
Rot. Bonds3

About ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate

ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate (PubChem CID 107877129) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate
PubChem CID107877129
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Nameethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(F)cc2[C@H](C)N)CC1
InChIInChI=1S/C15H22FN3O2/c1-3-21-15(20)19-8-6-18(7-9-19)14-5-4-12(16)10-13(14)11(2)17/h4-5,10-11H,3,6-9,17H2,1-2H3/t11-/m0/s1
InChIKeyAPWPXJHPCGIRPG-NSHDSACASA-N
XLogP2.12
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 107877088
2-[4-[2-(1-aminoethyl)-4-fluorophenyl]piperazin-1-yl]ethanol
CID 43592142
1-(5-fluoro-2-pyrrolidin-1-ylphenyl)ethanamine
CID 43188715
ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate
CID 107877221
(1R)-1-[5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanamine
CID 63368809
[1-[2-(1-aminoethyl)-4-fluorophenyl]piperidin-4-yl]methyl carbamate
CID 175174279
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
N-[[1-[2-(1-aminoethyl)-4-fluorophenyl]piperidin-4-yl]methyl]acetamide
CID 102736458
ethyl 4-[2-(1-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 107877242
(1R)-1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanamine
CID 63368739
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
ethyl 4-[2-(2,4-difluoroanilino)acetyl]piperazine-1-carboxylate
CID 109003914

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate (CID 107877129) is ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(F)cc2[C@H](C)N)CC1.
What is the InChIKey of ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is APWPXJHPCGIRPG-NSHDSACASA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-3-21-15(20)19-8-6-18(7-9-19)14-5-4-12(16)10-13(14)11(2)17/h4-5,10-11H,3,6-9,17H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate?
ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 107877129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).