tert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate

C21H30N2O4 — CID 176516280

IUPACtert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate
SMILESC=Cc1ccc(CC(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c(OC)c1
InChIInChI=1S/C21H30N2O4/c1-7-16-8-9-17(18(12-16)26-6)13-19(24)22-10-11-23(15(2)14-22)20(25)27-21(3,4)5/h7-9,12,15H,1,10-11,13-14H2,2-6H3/t15-/m0/s1
InChIKeyLHRYDGAWDRYISS-HNNXBMFYSA-N
MW374.48 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate (PubChem CID 176516280) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate
PubChem CID176516280
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nametert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate
SMILESC=Cc1ccc(CC(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c(OC)c1
InChIInChI=1S/C21H30N2O4/c1-7-16-8-9-17(18(12-16)26-6)13-19(24)22-10-11-23(15(2)14-22)20(25)27-21(3,4)5/h7-9,12,15H,1,10-11,13-14H2,2-6H3/t15-/m0/s1
InChIKeyLHRYDGAWDRYISS-HNNXBMFYSA-N
XLogP3.35
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethenyl-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 176516272
2-[3-methoxy-4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetic acid
CID 67127754
tert-butyl (2S)-4-[2-(4-bromo-3-fluorophenyl)acetyl]-2-methylpiperazine-1-carboxylate
CID 176515872
tert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate
CID 170456807
tert-butyl 4-(2-aminoacetyl)-2-methylpiperazine-1-carboxylate
CID 66568135
tert-butyl (3S)-4-(4-ethenyl-2-fluoro-6-methylbenzoyl)-3-methylpiperazine-1-carboxylate
CID 171037729
tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 169452467
tert-butyl (3S)-4-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168510183
tert-butyl (2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carboxylate
CID 69099189
N-cyclopentyl-2-(4-ethenyl-2-methoxyphenyl)acetamide
CID 176516245
tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
tert-butyl 5-ethenyl-2-methoxybenzoate
CID 155289029

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate (CID 176516280) is tert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate is C=Cc1ccc(CC(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c(OC)c1.
What is the InChIKey of tert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is LHRYDGAWDRYISS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-7-16-8-9-17(18(12-16)26-6)13-19(24)22-10-11-23(15(2)14-22)20(25)27-21(3,4)5/h7-9,12,15H,1,10-11,13-14H2,2-6H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[2-(4-ethenyl-2-methoxyphenyl)acetyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 176516280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).