2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate

C16H25NO4 — CID 175729279

IUPAC2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate
SMILESCOC(=O)C12CC3C[C@H](C1)N(C(=O)OC(C)(C)C)[C@@H](C3)C2
InChIInChI=1S/C16H25NO4/c1-15(2,3)21-14(19)17-11-5-10-6-12(17)9-16(7-10,8-11)13(18)20-4/h10-12H,5-9H2,1-4H3/t10?,11-,12+,16?
InChIKeyLORXVLQRLPCELT-PFBBNDLVSA-N
MW295.38 g/mol
LogP2.73
Rot. Bonds1

About 2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate

2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate (PubChem CID 175729279) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate
PubChem CID175729279
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate
SMILESCOC(=O)C12CC3C[C@H](C1)N(C(=O)OC(C)(C)C)[C@@H](C3)C2
InChIInChI=1S/C16H25NO4/c1-15(2,3)21-14(19)17-11-5-10-6-12(17)9-16(7-10,8-11)13(18)20-4/h10-12H,5-9H2,1-4H3/t10?,11-,12+,16?
InChIKeyLORXVLQRLPCELT-PFBBNDLVSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate with MolForge

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Related Compounds

8-O-tert-butyl 3-O-methyl 3-amino-8-azabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171936403
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 102218592
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
9-O-tert-butyl 7-O-methyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936560
tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167360568
tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
tert-butyl (1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98048603

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate (CID 175729279) is 2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate is COC(=O)C12CC3C[C@H](C1)N(C(=O)OC(C)(C)C)[C@@H](C3)C2.
What is the InChIKey of 2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate?
The InChIKey is LORXVLQRLPCELT-PFBBNDLVSA-N. The full InChI is InChI=1S/C16H25NO4/c1-15(2,3)21-14(19)17-11-5-10-6-12(17)9-16(7-10,8-11)13(18)20-4/h10-12H,5-9H2,1-4H3/t10?,11-,12+,16?.
What are the key properties of 2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate?
2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate has a molecular weight of 295.38 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate is sourced from PubChem (CID 175729279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).