tert-butyl 5-hydroxy-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pentanoate

C25H39NO4 — CID 19705482

IUPACtert-butyl 5-hydroxy-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pentanoate
SMILESCC(C)CC1(C(CCCO)C(=O)OC(C)(C)C)CCN(CCc2ccccc2)C1=O
InChIInChI=1S/C25H39NO4/c1-19(2)18-25(21(12-9-17-27)22(28)30-24(3,4)5)14-16-26(23(25)29)15-13-20-10-7-6-8-11-20/h6-8,10-11,19,21,27H,9,12-18H2,1-5H3
InChIKeyKJRKULBQKKCMKQ-UHFFFAOYSA-N
MW417.59 g/mol
LogP4.22
Rot. Bonds10

About tert-butyl 5-hydroxy-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pentanoate

tert-butyl 5-hydroxy-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pentanoate (PubChem CID 19705482) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is tert-butyl 5-hydroxy-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-hydroxy-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pentanoate
PubChem CID19705482
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Nametert-butyl 5-hydroxy-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pentanoate
SMILESCC(C)CC1(C(CCCO)C(=O)OC(C)(C)C)CCN(CCc2ccccc2)C1=O
InChIInChI=1S/C25H39NO4/c1-19(2)18-25(21(12-9-17-27)22(28)30-24(3,4)5)14-16-26(23(25)29)15-13-20-10-7-6-8-11-20/h6-8,10-11,19,21,27H,9,12-18H2,1-5H3
InChIKeyKJRKULBQKKCMKQ-UHFFFAOYSA-N
XLogP4.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hydroxy-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pentanoate?
The IUPAC name of tert-butyl 5-hydroxy-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pentanoate (CID 19705482) is tert-butyl 5-hydroxy-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pentanoate.
What is the SMILES notation for tert-butyl 5-hydroxy-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pentanoate?
The canonical SMILES for tert-butyl 5-hydroxy-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pentanoate is CC(C)CC1(C(CCCO)C(=O)OC(C)(C)C)CCN(CCc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 5-hydroxy-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pentanoate?
The InChIKey is KJRKULBQKKCMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO4/c1-19(2)18-25(21(12-9-17-27)22(28)30-24(3,4)5)14-16-26(23(25)29)15-13-20-10-7-6-8-11-20/h6-8,10-11,19,21,27H,9,12-18H2,1-5H3.
What are the key properties of tert-butyl 5-hydroxy-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pentanoate?
tert-butyl 5-hydroxy-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pentanoate has a molecular weight of 417.59 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hydroxy-2-[3-(2-methylpropyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pentanoate is sourced from PubChem (CID 19705482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).