tert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate

C20H29N3O5 — CID 154977254

IUPACtert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(O)CN2C(=O)c3ccccc3C2O)CC1
InChIInChI=1S/C20H29N3O5/c1-20(2,3)28-19(27)22-10-8-21(9-11-22)12-14(24)13-23-17(25)15-6-4-5-7-16(15)18(23)26/h4-7,14,17,24-25H,8-13H2,1-3H3
InChIKeyAGAVXPLGDNFSIA-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.05
Rot. Bonds4

About tert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate

tert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate (PubChem CID 154977254) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is tert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate
PubChem CID154977254
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nametert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(O)CN2C(=O)c3ccccc3C2O)CC1
InChIInChI=1S/C20H29N3O5/c1-20(2,3)28-19(27)22-10-8-21(9-11-22)12-14(24)13-23-17(25)15-6-4-5-7-16(15)18(23)26/h4-7,14,17,24-25H,8-13H2,1-3H3
InChIKeyAGAVXPLGDNFSIA-UHFFFAOYSA-N
XLogP1.05
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate (CID 154977254) is tert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(O)CN2C(=O)c3ccccc3C2O)CC1.
What is the InChIKey of tert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate?
The InChIKey is AGAVXPLGDNFSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-20(2,3)28-19(27)22-10-8-21(9-11-22)12-14(24)13-23-17(25)15-6-4-5-7-16(15)18(23)26/h4-7,14,17,24-25H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate?
tert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-hydroxy-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 154977254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).