benzyl 2-[(2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-ethylbutanoate

C23H25ClFNO2 — CID 138716272

IUPACbenzyl 2-[(2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-ethylbutanoate
SMILESCCC(CC)(C(=O)OCc1ccccc1)[C@H]1CCC(c2cc(F)cc(Cl)c2)=N1
InChIInChI=1S/C23H25ClFNO2/c1-3-23(4-2,22(27)28-15-16-8-6-5-7-9-16)21-11-10-20(26-21)17-12-18(24)14-19(25)13-17/h5-9,12-14,21H,3-4,10-11,15H2,1-2H3/t21-/m1/s1
InChIKeyXRFOYOGHEHPKCS-OAQYLSRUSA-N
MW401.91 g/mol
LogP5.98
Rot. Bonds7

About benzyl 2-[(2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-ethylbutanoate

benzyl 2-[(2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-ethylbutanoate (PubChem CID 138716272) has the molecular formula C23H25ClFNO2 and a molecular weight of 401.91 g/mol. Its IUPAC name is benzyl 2-[(2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-ethylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[(2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-ethylbutanoate
PubChem CID138716272
Molecular FormulaC23H25ClFNO2
Molecular Weight401.91 g/mol
Exact Mass401.16
IUPAC Namebenzyl 2-[(2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-ethylbutanoate
SMILESCCC(CC)(C(=O)OCc1ccccc1)[C@H]1CCC(c2cc(F)cc(Cl)c2)=N1
InChIInChI=1S/C23H25ClFNO2/c1-3-23(4-2,22(27)28-15-16-8-6-5-7-9-16)21-11-10-20(26-21)17-12-18(24)14-19(25)13-17/h5-9,12-14,21H,3-4,10-11,15H2,1-2H3/t21-/m1/s1
InChIKeyXRFOYOGHEHPKCS-OAQYLSRUSA-N
XLogP5.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.91
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-ethylbutanoate?
The IUPAC name of benzyl 2-[(2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-ethylbutanoate (CID 138716272) is benzyl 2-[(2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-ethylbutanoate.
What is the SMILES notation for benzyl 2-[(2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-ethylbutanoate?
The canonical SMILES for benzyl 2-[(2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-ethylbutanoate is CCC(CC)(C(=O)OCc1ccccc1)[C@H]1CCC(c2cc(F)cc(Cl)c2)=N1.
What is the InChIKey of benzyl 2-[(2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-ethylbutanoate?
The InChIKey is XRFOYOGHEHPKCS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H25ClFNO2/c1-3-23(4-2,22(27)28-15-16-8-6-5-7-9-16)21-11-10-20(26-21)17-12-18(24)14-19(25)13-17/h5-9,12-14,21H,3-4,10-11,15H2,1-2H3/t21-/m1/s1.
What are the key properties of benzyl 2-[(2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-ethylbutanoate?
benzyl 2-[(2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-ethylbutanoate has a molecular weight of 401.91 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2R)-5-(3-chloro-5-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-2-ethylbutanoate is sourced from PubChem (CID 138716272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).