benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate

C15H21FN2O2 — CID 176897500

IUPACbenzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate
SMILESCCN1CCN(C(=O)OCc2ccccc2)C[C@@H]1CF
InChIInChI=1S/C15H21FN2O2/c1-2-17-8-9-18(11-14(17)10-16)15(19)20-12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
InChIKeyQVOZVICLUGJCCM-AWEZNQCLSA-N
MW280.34 g/mol
LogP2.30
Rot. Bonds4

About benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate

benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate (PubChem CID 176897500) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate
PubChem CID176897500
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Namebenzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate
SMILESCCN1CCN(C(=O)OCc2ccccc2)C[C@@H]1CF
InChIInChI=1S/C15H21FN2O2/c1-2-17-8-9-18(11-14(17)10-16)15(19)20-12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
InChIKeyQVOZVICLUGJCCM-AWEZNQCLSA-N
XLogP2.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
CID 86705437
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(2S)-1-benzyl-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440417
benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate
CID 96554940
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
(2R)-1-[(4-fluorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440397
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate (CID 176897500) is benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate is CCN1CCN(C(=O)OCc2ccccc2)C[C@@H]1CF.
What is the InChIKey of benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate?
The InChIKey is QVOZVICLUGJCCM-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-2-17-8-9-18(11-14(17)10-16)15(19)20-12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1.
What are the key properties of benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate?
benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate has a molecular weight of 280.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 176897500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).