(5S)-5-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-3,4-dihydro-2H-pyrrol-3-yl]piperidin-2-one

C15H16Cl2N2O2 — CID 170523157

IUPAC(5S)-5-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-3,4-dihydro-2H-pyrrol-3-yl]piperidin-2-one
SMILESO=C1CC[C@@H](c2c(O)ccc(Cl)c2Cl)CN1[C@H]1CC=NC1
InChIInChI=1S/C15H16Cl2N2O2/c16-11-2-3-12(20)14(15(11)17)9-1-4-13(21)19(8-9)10-5-6-18-7-10/h2-3,6,9-10,20H,1,4-5,7-8H2/t9-,10+/m1/s1
InChIKeyAJPBUVAOFCXMHI-ZJUUUORDSA-N
MW327.21 g/mol
LogP3.25
Rot. Bonds2

About (5S)-5-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-3,4-dihydro-2H-pyrrol-3-yl]piperidin-2-one

(5S)-5-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-3,4-dihydro-2H-pyrrol-3-yl]piperidin-2-one (PubChem CID 170523157) has the molecular formula C15H16Cl2N2O2 and a molecular weight of 327.21 g/mol. Its IUPAC name is (5S)-5-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-3,4-dihydro-2H-pyrrol-3-yl]piperidin-2-one.

Molecular Properties

Compound Name(5S)-5-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-3,4-dihydro-2H-pyrrol-3-yl]piperidin-2-one
PubChem CID170523157
Molecular FormulaC15H16Cl2N2O2
Molecular Weight327.21 g/mol
Exact Mass326.06
IUPAC Name(5S)-5-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-3,4-dihydro-2H-pyrrol-3-yl]piperidin-2-one
SMILESO=C1CC[C@@H](c2c(O)ccc(Cl)c2Cl)CN1[C@H]1CC=NC1
InChIInChI=1S/C15H16Cl2N2O2/c16-11-2-3-12(20)14(15(11)17)9-1-4-13(21)19(8-9)10-5-6-18-7-10/h2-3,6,9-10,20H,1,4-5,7-8H2/t9-,10+/m1/s1
InChIKeyAJPBUVAOFCXMHI-ZJUUUORDSA-N
XLogP3.25
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-3,4-dihydro-2H-pyrrol-3-yl]piperidin-2-one?
The IUPAC name of (5S)-5-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-3,4-dihydro-2H-pyrrol-3-yl]piperidin-2-one (CID 170523157) is (5S)-5-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-3,4-dihydro-2H-pyrrol-3-yl]piperidin-2-one.
What is the SMILES notation for (5S)-5-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-3,4-dihydro-2H-pyrrol-3-yl]piperidin-2-one?
The canonical SMILES for (5S)-5-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-3,4-dihydro-2H-pyrrol-3-yl]piperidin-2-one is O=C1CC[C@@H](c2c(O)ccc(Cl)c2Cl)CN1[C@H]1CC=NC1.
What is the InChIKey of (5S)-5-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-3,4-dihydro-2H-pyrrol-3-yl]piperidin-2-one?
The InChIKey is AJPBUVAOFCXMHI-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2/c16-11-2-3-12(20)14(15(11)17)9-1-4-13(21)19(8-9)10-5-6-18-7-10/h2-3,6,9-10,20H,1,4-5,7-8H2/t9-,10+/m1/s1.
What are the key properties of (5S)-5-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-3,4-dihydro-2H-pyrrol-3-yl]piperidin-2-one?
(5S)-5-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-3,4-dihydro-2H-pyrrol-3-yl]piperidin-2-one has a molecular weight of 327.21 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,3-dichloro-6-hydroxyphenyl)-1-[(3S)-3,4-dihydro-2H-pyrrol-3-yl]piperidin-2-one is sourced from PubChem (CID 170523157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).