tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate

C18H22N2O5 — CID 168827073

IUPACtert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H](N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C18H22N2O5/c1-18(2,3)25-17(24)19-9-11(8-12(21)10-19)20-15(22)13-6-4-5-7-14(13)16(20)23/h4-7,11-12,21H,8-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyMLPABOLHSHJRKI-VXGBXAGGSA-N
MW346.38 g/mol
LogP1.65
Rot. Bonds1

About tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate

tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate (PubChem CID 168827073) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate
PubChem CID168827073
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nametert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@@H](N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C18H22N2O5/c1-18(2,3)25-17(24)19-9-11(8-12(21)10-19)20-15(22)13-6-4-5-7-14(13)16(20)23/h4-7,11-12,21H,8-10H2,1-3H3/t11-,12-/m1/s1
InChIKeyMLPABOLHSHJRKI-VXGBXAGGSA-N
XLogP1.65
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
CID 166030831
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
CID 174064131
CID 174064131
tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate
CID 71304764
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl carbamate;2-(2,3-dihydro-1H-inden-2-yl)isoindole-1,3-dione;ethane
CID 143006218
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate
CID 66759082
tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164850876
tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 124704137
tert-butyl 3-amino-5-hydroxypiperidine-1-carboxylate
CID 83680140
tert-butyl (3S,5S)-3-amino-5-hydroxypiperidine-1-carboxylate
CID 124510092

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate (CID 168827073) is tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H](N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate?
The InChIKey is MLPABOLHSHJRKI-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-18(2,3)25-17(24)19-9-11(8-12(21)10-19)20-15(22)13-6-4-5-7-14(13)16(20)23/h4-7,11-12,21H,8-10H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate?
tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 168827073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).