[2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate

C20H26FN3O3 — CID 69141655

IUPAC[2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CNCCN1C(=O)OCc1cc(OCCn2cccc2)ccc1F
InChIInChI=1S/C20H26FN3O3/c1-2-17-14-22-7-10-24(17)20(25)27-15-16-13-18(5-6-19(16)21)26-12-11-23-8-3-4-9-23/h3-6,8-9,13,17,22H,2,7,10-12,14-15H2,1H3/t17-/m1/s1
InChIKeyCTPUVJIXOAITFK-QGZVFWFLSA-N
MW375.44 g/mol
LogP3.03
Rot. Bonds7

About [2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate

[2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate (PubChem CID 69141655) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is [2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
PubChem CID69141655
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name[2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CNCCN1C(=O)OCc1cc(OCCn2cccc2)ccc1F
InChIInChI=1S/C20H26FN3O3/c1-2-17-14-22-7-10-24(17)20(25)27-15-16-13-18(5-6-19(16)21)26-12-11-23-8-3-4-9-23/h3-6,8-9,13,17,22H,2,7,10-12,14-15H2,1H3/t17-/m1/s1
InChIKeyCTPUVJIXOAITFK-QGZVFWFLSA-N
XLogP3.03
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate?
The IUPAC name of [2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate (CID 69141655) is [2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for [2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for [2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate is CC[C@@H]1CNCCN1C(=O)OCc1cc(OCCn2cccc2)ccc1F.
What is the InChIKey of [2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate?
The InChIKey is CTPUVJIXOAITFK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-2-17-14-22-7-10-24(17)20(25)27-15-16-13-18(5-6-19(16)21)26-12-11-23-8-3-4-9-23/h3-6,8-9,13,17,22H,2,7,10-12,14-15H2,1H3/t17-/m1/s1.
What are the key properties of [2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate?
[2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate has a molecular weight of 375.44 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(2-pyrrol-1-ylethoxy)phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 69141655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).