tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate

C21H26N2O4 — CID 90328144

IUPACtert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@@H]1CC2C[C@@H]1[C@H](CN1C(=O)c3ccccc3C1=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O4/c1-12-9-13-10-16(12)17(23(13)20(26)27-21(2,3)4)11-22-18(24)14-7-5-6-8-15(14)19(22)25/h5-8,12-13,16-17H,9-11H2,1-4H3/t12-,13?,16+,17+/m1/s1
InChIKeyXNRTXWDPVNJJAD-LLDGALLGSA-N
MW370.45 g/mol
LogP3.32
Rot. Bonds2

About tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90328144) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID90328144
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nametert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@@H]1CC2C[C@@H]1[C@H](CN1C(=O)c3ccccc3C1=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H26N2O4/c1-12-9-13-10-16(12)17(23(13)20(26)27-21(2,3)4)11-22-18(24)14-7-5-6-8-15(14)19(22)25/h5-8,12-13,16-17H,9-11H2,1-4H3/t12-,13?,16+,17+/m1/s1
InChIKeyXNRTXWDPVNJJAD-LLDGALLGSA-N
XLogP3.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 90328189
tert-butyl (3S,4S)-3-[(1,3-dioxoisoindol-2-yl)methyl]-6,6-difluoro-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90328130
tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
CID 142948980
tert-butyl 7-[(1,3-dioxoisoindol-2-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 164850876
tert-butyl 3-(1,3,2-benzodioxazol-2-ylmethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 172746755
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate
CID 68850565
tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate
CID 139343824
tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate
CID 168827073
2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328135
tert-butyl 4-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 139579331

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90328144) is tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate is C[C@@H]1CC2C[C@@H]1[C@H](CN1C(=O)c3ccccc3C1=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XNRTXWDPVNJJAD-LLDGALLGSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-12-9-13-10-16(12)17(23(13)20(26)27-21(2,3)4)11-22-18(24)14-7-5-6-8-15(14)19(22)25/h5-8,12-13,16-17H,9-11H2,1-4H3/t12-,13?,16+,17+/m1/s1.
What are the key properties of tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S,5R)-3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90328144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).