(3S,5S)-3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-4-hydroxy-5-phenylmorpholin-2-one

C18H22N2O3 — CID 122365606

IUPAC(3S,5S)-3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-4-hydroxy-5-phenylmorpholin-2-one
SMILESCCc1c(C)[nH]c([C@H]2C(=O)OC[C@H](c3ccccc3)N2O)c1C
InChIInChI=1S/C18H22N2O3/c1-4-14-11(2)16(19-12(14)3)17-18(21)23-10-15(20(17)22)13-8-6-5-7-9-13/h5-9,15,17,19,22H,4,10H2,1-3H3/t15-,17+/m1/s1
InChIKeyPNSWHWPNJUXUEB-WBVHZDCISA-N
MW314.38 g/mol
LogP3.22
Rot. Bonds3

About (3S,5S)-3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-4-hydroxy-5-phenylmorpholin-2-one

(3S,5S)-3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-4-hydroxy-5-phenylmorpholin-2-one (PubChem CID 122365606) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3S,5S)-3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-4-hydroxy-5-phenylmorpholin-2-one.

Molecular Properties

Compound Name(3S,5S)-3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-4-hydroxy-5-phenylmorpholin-2-one
PubChem CID122365606
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(3S,5S)-3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-4-hydroxy-5-phenylmorpholin-2-one
SMILESCCc1c(C)[nH]c([C@H]2C(=O)OC[C@H](c3ccccc3)N2O)c1C
InChIInChI=1S/C18H22N2O3/c1-4-14-11(2)16(19-12(14)3)17-18(21)23-10-15(20(17)22)13-8-6-5-7-9-13/h5-9,15,17,19,22H,4,10H2,1-3H3/t15-,17+/m1/s1
InChIKeyPNSWHWPNJUXUEB-WBVHZDCISA-N
XLogP3.22
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-4-hydroxy-5-phenylmorpholin-2-one?
The IUPAC name of (3S,5S)-3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-4-hydroxy-5-phenylmorpholin-2-one (CID 122365606) is (3S,5S)-3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-4-hydroxy-5-phenylmorpholin-2-one.
What is the SMILES notation for (3S,5S)-3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-4-hydroxy-5-phenylmorpholin-2-one?
The canonical SMILES for (3S,5S)-3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-4-hydroxy-5-phenylmorpholin-2-one is CCc1c(C)[nH]c([C@H]2C(=O)OC[C@H](c3ccccc3)N2O)c1C.
What is the InChIKey of (3S,5S)-3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-4-hydroxy-5-phenylmorpholin-2-one?
The InChIKey is PNSWHWPNJUXUEB-WBVHZDCISA-N. The full InChI is InChI=1S/C18H22N2O3/c1-4-14-11(2)16(19-12(14)3)17-18(21)23-10-15(20(17)22)13-8-6-5-7-9-13/h5-9,15,17,19,22H,4,10H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of (3S,5S)-3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-4-hydroxy-5-phenylmorpholin-2-one?
(3S,5S)-3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-4-hydroxy-5-phenylmorpholin-2-one has a molecular weight of 314.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-4-hydroxy-5-phenylmorpholin-2-one is sourced from PubChem (CID 122365606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).