benzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate

C20H24FN3O2 — CID 58919233

IUPACbenzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cccc(N)c2F)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H24FN3O2/c1-15-12-23(13-17-8-5-9-18(22)19(17)21)10-11-24(15)20(25)26-14-16-6-3-2-4-7-16/h2-9,15H,10-14,22H2,1H3/t15-/m1/s1
InChIKeyOBIHULPDNKYAKX-OAHLLOKOSA-N
MW357.43 g/mol
LogP3.25
Rot. Bonds4

About benzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate

benzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 58919233) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is benzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID58919233
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Namebenzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cccc(N)c2F)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H24FN3O2/c1-15-12-23(13-17-8-5-9-18(22)19(17)21)10-11-24(15)20(25)26-14-16-6-3-2-4-7-16/h2-9,15H,10-14,22H2,1H3/t15-/m1/s1
InChIKeyOBIHULPDNKYAKX-OAHLLOKOSA-N
XLogP3.25
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023009
benzyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023012
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate
CID 122435525
1-[3-[[(3R)-4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl]methyl]-2-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea;benzyl (2R)-4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 161395646
benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 130581143
benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate
CID 96554961
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
benzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate
CID 58007371
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate (CID 58919233) is benzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(Cc2cccc(N)c2F)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is OBIHULPDNKYAKX-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-15-12-23(13-17-8-5-9-18(22)19(17)21)10-11-24(15)20(25)26-14-16-6-3-2-4-7-16/h2-9,15H,10-14,22H2,1H3/t15-/m1/s1.
What are the key properties of benzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate?
benzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-[(3-amino-2-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58919233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).