4-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-2-one

C27H33N3O4 — CID 73386756

IUPAC4-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-2-one
SMILESCCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCNC(=O)C1
InChIInChI=1S/C27H33N3O4/c1-2-19-17-22(7-10-24(19)33-16-15-29-14-12-28-26(31)18-29)30-13-11-25(27(30)32)34-23-8-5-21(6-9-23)20-3-4-20/h5-10,17,20,25H,2-4,11-16,18H2,1H3,(H,28,31)/t25-/m0/s1
InChIKeyJKBILGJDGCVTEX-VWLOTQADSA-N
MW463.58 g/mol
LogP3.12
Rot. Bonds9

About 4-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-2-one

4-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-2-one (PubChem CID 73386756) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-2-one
PubChem CID73386756
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name4-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-2-one
SMILESCCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCNC(=O)C1
InChIInChI=1S/C27H33N3O4/c1-2-19-17-22(7-10-24(19)33-16-15-29-14-12-28-26(31)18-29)30-13-11-25(27(30)32)34-23-8-5-21(6-9-23)20-3-4-20/h5-10,17,20,25H,2-4,11-16,18H2,1H3,(H,28,31)/t25-/m0/s1
InChIKeyJKBILGJDGCVTEX-VWLOTQADSA-N
XLogP3.12
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-2-one?
The IUPAC name of 4-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-2-one (CID 73386756) is 4-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-2-one?
The canonical SMILES for 4-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-2-one is CCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCNC(=O)C1.
What is the InChIKey of 4-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-2-one?
The InChIKey is JKBILGJDGCVTEX-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-2-19-17-22(7-10-24(19)33-16-15-29-14-12-28-26(31)18-29)30-13-11-25(27(30)32)34-23-8-5-21(6-9-23)20-3-4-20/h5-10,17,20,25H,2-4,11-16,18H2,1H3,(H,28,31)/t25-/m0/s1.
What are the key properties of 4-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-2-one?
4-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-2-one has a molecular weight of 463.58 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]piperazin-2-one is sourced from PubChem (CID 73386756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).