[3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride

C20H31ClF2N2O3 — CID 69142974

IUPAC[3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
SMILESCC[C@@H]1CNCCN1C(=O)OCc1c(F)ccc(OCCC(C)(C)C)c1F.Cl
InChIInChI=1S/C20H30F2N2O3.ClH/c1-5-14-12-23-9-10-24(14)19(25)27-13-15-16(21)6-7-17(18(15)22)26-11-8-20(2,3)4;/h6-7,14,23H,5,8-13H2,1-4H3;1H/t14-;/m1./s1
InChIKeyWOSNKDDQYKRONP-PFEQFJNWSA-N
MW420.93 g/mol
LogP4.52
Rot. Bonds6

About [3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride

[3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride (PubChem CID 69142974) has the molecular formula C20H31ClF2N2O3 and a molecular weight of 420.93 g/mol. Its IUPAC name is [3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name[3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
PubChem CID69142974
Molecular FormulaC20H31ClF2N2O3
Molecular Weight420.93 g/mol
Exact Mass420.20
IUPAC Name[3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
SMILESCC[C@@H]1CNCCN1C(=O)OCc1c(F)ccc(OCCC(C)(C)C)c1F.Cl
InChIInChI=1S/C20H30F2N2O3.ClH/c1-5-14-12-23-9-10-24(14)19(25)27-13-15-16(21)6-7-17(18(15)22)26-11-8-20(2,3)4;/h6-7,14,23H,5,8-13H2,1-4H3;1H/t14-;/m1./s1
InChIKeyWOSNKDDQYKRONP-PFEQFJNWSA-N
XLogP4.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride?
The IUPAC name of [3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride (CID 69142974) is [3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for [3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride?
The canonical SMILES for [3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride is CC[C@@H]1CNCCN1C(=O)OCc1c(F)ccc(OCCC(C)(C)C)c1F.Cl.
What is the InChIKey of [3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride?
The InChIKey is WOSNKDDQYKRONP-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H30F2N2O3.ClH/c1-5-14-12-23-9-10-24(14)19(25)27-13-15-16(21)6-7-17(18(15)22)26-11-8-20(2,3)4;/h6-7,14,23H,5,8-13H2,1-4H3;1H/t14-;/m1./s1.
What are the key properties of [3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride?
[3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 420.93 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3-dimethylbutoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 69142974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).