(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one

C28H36N2O4 — CID 73386863

IUPAC(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one
SMILESCCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@H]1CO
InChIInChI=1S/C28H36N2O4/c1-2-20-18-23(9-12-26(20)33-17-16-29-14-3-4-24(29)19-31)30-15-13-27(28(30)32)34-25-10-7-22(8-11-25)21-5-6-21/h7-12,18,21,24,27,31H,2-6,13-17,19H2,1H3/t24-,27-/m0/s1
InChIKeyLZHFBUINAFVCTC-IGKIAQTJSA-N
MW464.61 g/mol
LogP4.15
Rot. Bonds10

About (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one

(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one (PubChem CID 73386863) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one
PubChem CID73386863
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one
SMILESCCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@H]1CO
InChIInChI=1S/C28H36N2O4/c1-2-20-18-23(9-12-26(20)33-17-16-29-14-3-4-24(29)19-31)30-15-13-27(28(30)32)34-25-10-7-22(8-11-25)21-5-6-21/h7-12,18,21,24,27,31H,2-6,13-17,19H2,1H3/t24-,27-/m0/s1
InChIKeyLZHFBUINAFVCTC-IGKIAQTJSA-N
XLogP4.15
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one (CID 73386863) is (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one is CCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@H]1CO.
What is the InChIKey of (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one?
The InChIKey is LZHFBUINAFVCTC-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-2-20-18-23(9-12-26(20)33-17-16-29-14-3-4-24(29)19-31)30-15-13-27(28(30)32)34-25-10-7-22(8-11-25)21-5-6-21/h7-12,18,21,24,27,31H,2-6,13-17,19H2,1H3/t24-,27-/m0/s1.
What are the key properties of (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one?
(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one has a molecular weight of 464.61 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 73386863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).