tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate

C19H27FN2O4 — CID 156743224

IUPACtert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate
SMILESCOc1ccc(C(=O)N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C2)c(F)c1
InChIInChI=1S/C19H27FN2O4/c1-12-10-21(11-13(2)22(12)18(24)26-19(3,4)5)17(23)15-8-7-14(25-6)9-16(15)20/h7-9,12-13H,10-11H2,1-6H3/t12-,13-/m1/s1
InChIKeyOHDRWYZFPRGSPC-CHWSQXEVSA-N
MW366.43 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 156743224) has the molecular formula C19H27FN2O4 and a molecular weight of 366.43 g/mol. Its IUPAC name is tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID156743224
Molecular FormulaC19H27FN2O4
Molecular Weight366.43 g/mol
Exact Mass366.20
IUPAC Nametert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate
SMILESCOc1ccc(C(=O)N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C2)c(F)c1
InChIInChI=1S/C19H27FN2O4/c1-12-10-21(11-13(2)22(12)18(24)26-19(3,4)5)17(23)15-8-7-14(25-6)9-16(15)20/h7-9,12-13H,10-11H2,1-6H3/t12-,13-/m1/s1
InChIKeyOHDRWYZFPRGSPC-CHWSQXEVSA-N
XLogP3.30
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

(3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950371
[(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 142469644
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 103715025
(4-amino-3-methylpiperidin-1-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103807097
(2-fluoro-4-methoxyphenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677558
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
(2-fluoro-4-methoxyphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 103709651
2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128971355
[(3aS,6aR)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 142469619
[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 113265524
tert-butyl (2R,6S)-4-acetyl-2,6-dimethylpiperazine-1-carboxylate
CID 166542546
(2,4-dimethylpiperidin-1-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103687923

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate (CID 156743224) is tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate is COc1ccc(C(=O)N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C2)c(F)c1.
What is the InChIKey of tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is OHDRWYZFPRGSPC-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H27FN2O4/c1-12-10-21(11-13(2)22(12)18(24)26-19(3,4)5)17(23)15-8-7-14(25-6)9-16(15)20/h7-9,12-13H,10-11H2,1-6H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 366.43 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156743224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).