(2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate

C17H24ClFN2O3 — CID 66838312

IUPAC(2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
SMILESCCCOc1cc(F)c(COC(=O)N2CCNC[C@H]2CC)c(Cl)c1
InChIInChI=1S/C17H24ClFN2O3/c1-3-7-23-13-8-15(18)14(16(19)9-13)11-24-17(22)21-6-5-20-10-12(21)4-2/h8-9,12,20H,3-7,10-11H2,1-2H3/t12-/m1/s1
InChIKeyRUCPUQIUIHZKIW-GFCCVEGCSA-N
MW358.84 g/mol
LogP3.59
Rot. Bonds6

About (2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate

(2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate (PubChem CID 66838312) has the molecular formula C17H24ClFN2O3 and a molecular weight of 358.84 g/mol. Its IUPAC name is (2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
PubChem CID66838312
Molecular FormulaC17H24ClFN2O3
Molecular Weight358.84 g/mol
Exact Mass358.15
IUPAC Name(2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate
SMILESCCCOc1cc(F)c(COC(=O)N2CCNC[C@H]2CC)c(Cl)c1
InChIInChI=1S/C17H24ClFN2O3/c1-3-7-23-13-8-15(18)14(16(19)9-13)11-24-17(22)21-6-5-20-10-12(21)4-2/h8-9,12,20H,3-7,10-11H2,1-2H3/t12-/m1/s1
InChIKeyRUCPUQIUIHZKIW-GFCCVEGCSA-N
XLogP3.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate?
The IUPAC name of (2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate (CID 66838312) is (2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for (2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for (2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate is CCCOc1cc(F)c(COC(=O)N2CCNC[C@H]2CC)c(Cl)c1.
What is the InChIKey of (2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate?
The InChIKey is RUCPUQIUIHZKIW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24ClFN2O3/c1-3-7-23-13-8-15(18)14(16(19)9-13)11-24-17(22)21-6-5-20-10-12(21)4-2/h8-9,12,20H,3-7,10-11H2,1-2H3/t12-/m1/s1.
What are the key properties of (2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate?
(2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate has a molecular weight of 358.84 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluoro-4-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 66838312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).