2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C13H21NO4 — CID 135001764

IUPAC2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-9-6-5-8(7-9)10(14)11(15)17-4/h8-10H,5-7H2,1-4H3/t8?,9?,10-/m0/s1
InChIKeyAMWOORGVXJGKLE-RTBKNWGFSA-N
MW255.31 g/mol
LogP1.95
Rot. Bonds1

About 2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 135001764) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID135001764
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-9-6-5-8(7-9)10(14)11(15)17-4/h8-10H,5-7H2,1-4H3/t8?,9?,10-/m0/s1
InChIKeyAMWOORGVXJGKLE-RTBKNWGFSA-N
XLogP1.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Related Compounds

(3R)-N-Boc-2-azabicyclo(2.2.1)heptane-3-carboxylic acid
CID 69804458
(1R,3S,4S)-2-(tert-Butoxycarbonyl)-2-azabicyclo(2.2.1)heptane-3-carboxylic acid
CID 18396216
rac-(1R,3R,4S)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 69134534
3-{1-[(Tert-butoxy)carbonyl]-5-(methoxycarbonyl)pyrrolidin-3-yl}propanoic acid
CID 137698915
rac-2-tert-butyl 3-ethyl (1R,3S,4R,6S)-6-amino-2-azabicyclo(2.2.1)heptane-2,3-dicarboxylate hydrochloride
CID 146049374
rac-(1R,3S,4R)-2-((tert-butoxy)carbonyl)-1-fluoro-2-azabicyclo(2.2.1)heptane-3-carboxylic acid
CID 154878693
(2s,5r)-N-boc-5-t-butylproline methyl ester
CID 10935013
1-O-tert-butyl 2-O-methyl (2S,4S,5S)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 24776738
(1S,3S,5S)-2-Tert-butyl 3-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 50987983
(3S)-N-Boc-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 53249488
(1S,4R)-2-(tert-Butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 130851349
2-(tert-Butoxycarbonyl)-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 15056388

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 135001764) is 2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)[C@@H]1C2CCC(C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is AMWOORGVXJGKLE-RTBKNWGFSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(16)14-9-6-5-8(7-9)10(14)11(15)17-4/h8-10H,5-7H2,1-4H3/t8?,9?,10-/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.95, 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 3-O-methyl (3S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 135001764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).