tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate

C19H30N2O3 — CID 56771178

IUPACtert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
SMILESCc1ccc(C(O)CN2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C19H30N2O3/c1-14-6-7-16(12-15(14)2)17(22)13-20-8-10-21(11-9-20)18(23)24-19(3,4)5/h6-7,12,17,22H,8-11,13H2,1-5H3
InChIKeyGHCFVSFHBHVYRQ-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate (PubChem CID 56771178) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
PubChem CID56771178
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate
SMILESCc1ccc(C(O)CN2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C19H30N2O3/c1-14-6-7-16(12-15(14)2)17(22)13-20-8-10-21(11-9-20)18(23)24-19(3,4)5/h6-7,12,17,22H,8-11,13H2,1-5H3
InChIKeyGHCFVSFHBHVYRQ-UHFFFAOYSA-N
XLogP2.89
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771184
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027
1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 95138379
(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95336027
tert-butyl 4-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]piperazine-1-carboxylate
CID 54595637
tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178149636
tert-butyl 4-(2-hydroxy-2-pyridin-2-ylethyl)piperazine-1-carboxylate
CID 82045302
tert-butyl 4-[2-(3-fluoro-4-methylphenyl)-2-hydroxyethyl]piperidine-1-carboxylate
CID 178149670
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249
ethyl 4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 11066955
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(2R)-3-chloro-2-hydroxypropyl]piperazine-1-carboxylate
CID 66954028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate (CID 56771178) is tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate is Cc1ccc(C(O)CN2CCN(C(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate?
The InChIKey is GHCFVSFHBHVYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-14-6-7-16(12-15(14)2)17(22)13-20-8-10-21(11-9-20)18(23)24-19(3,4)5/h6-7,12,17,22H,8-11,13H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazine-1-carboxylate is sourced from PubChem (CID 56771178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).