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

C19H27ClF2N2O3 — CID 69143854

IUPAC[3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
SMILESCC[C@@H]1CNCCN1C(=O)OCc1c(F)ccc(OCC2CCC2)c1F.Cl
InChIInChI=1S/C19H26F2N2O3.ClH/c1-2-14-10-22-8-9-23(14)19(24)26-12-15-16(20)6-7-17(18(15)21)25-11-13-4-3-5-13;/h6-7,13-14,22H,2-5,8-12H2,1H3;1H/t14-;/m1./s1
InChIKeyRGJRFNFZJSZOTK-PFEQFJNWSA-N
MW404.89 g/mol
LogP3.89
Rot. Bonds6

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

[3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride (PubChem CID 69143854) has the molecular formula C19H27ClF2N2O3 and a molecular weight of 404.89 g/mol. Its IUPAC name is [3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name[3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
PubChem CID69143854
Molecular FormulaC19H27ClF2N2O3
Molecular Weight404.89 g/mol
Exact Mass404.17
IUPAC Name[3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
SMILESCC[C@@H]1CNCCN1C(=O)OCc1c(F)ccc(OCC2CCC2)c1F.Cl
InChIInChI=1S/C19H26F2N2O3.ClH/c1-2-14-10-22-8-9-23(14)19(24)26-12-15-16(20)6-7-17(18(15)21)25-11-13-4-3-5-13;/h6-7,13-14,22H,2-5,8-12H2,1H3;1H/t14-;/m1./s1
InChIKeyRGJRFNFZJSZOTK-PFEQFJNWSA-N
XLogP3.89
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride?
The IUPAC name of [3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride (CID 69143854) is [3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for [3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride?
The canonical SMILES for [3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride is CC[C@@H]1CNCCN1C(=O)OCc1c(F)ccc(OCC2CCC2)c1F.Cl.
What is the InChIKey of [3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride?
The InChIKey is RGJRFNFZJSZOTK-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H26F2N2O3.ClH/c1-2-14-10-22-8-9-23(14)19(24)26-12-15-16(20)6-7-17(18(15)21)25-11-13-4-3-5-13;/h6-7,13-14,22H,2-5,8-12H2,1H3;1H/t14-;/m1./s1.
What are the key properties of [3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride?
[3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 404.89 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclobutylmethoxy)-2,6-difluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 69143854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).