7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate

C13H21NO5 — CID 101179984

IUPAC7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](C[C@H]1O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-8-5-6-13(14,9(15)7-8)10(16)18-4/h8-9,15H,5-7H2,1-4H3/t8-,9+,13+/m0/s1
InChIKeyWLTOBNQCCXPZBX-IGJMFERPSA-N
MW271.31 g/mol
LogP1.06
Rot. Bonds1

About 7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate

7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate (PubChem CID 101179984) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
PubChem CID101179984
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
SMILESCOC(=O)[C@@]12CC[C@@H](C[C@H]1O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-8-5-6-13(14,9(15)7-8)10(16)18-4/h8-9,15H,5-7H2,1-4H3/t8-,9+,13+/m0/s1
InChIKeyWLTOBNQCCXPZBX-IGJMFERPSA-N
XLogP1.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate with MolForge

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Related Compounds

tert-butyl (1R,2S,4R)-2-hydroxy-1-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 130980057
tert-butyl (1R,3S)-3-hydroxy-1-(methoxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167369877
tert-butyl (1S,3R)-3-amino-1-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167370049
methyl (1S,2S,4R)-1-(hydroxymethyl)-7-[(1S,2S,4R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 139186977
(2S)-5-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 118856356
7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 141253888
7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 165439001
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-3-methylpiperidine-1,3-dicarboxylate
CID 170959152
8-O-tert-butyl 3-O-methyl 3-amino-8-azabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171936403
tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176638856
(2R)-5-methoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91241222
(1S,2S,4S)-1-(hydroxymethyl)-7-[(1S,2S,4S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 132522267

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate (CID 101179984) is 7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate is COC(=O)[C@@]12CC[C@@H](C[C@H]1O)N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
The InChIKey is WLTOBNQCCXPZBX-IGJMFERPSA-N. The full InChI is InChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-8-5-6-13(14,9(15)7-8)10(16)18-4/h8-9,15H,5-7H2,1-4H3/t8-,9+,13+/m0/s1.
What are the key properties of 7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate?
7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-methyl (1R,2R,4S)-2-hydroxy-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate is sourced from PubChem (CID 101179984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).