tert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate

C12H21NO2 — CID 178194354

IUPACtert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1N
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)9-7-4-5-8(6-7)10(9)13/h7-10H,4-6,13H2,1-3H3/t7-,8+,9-,10-/m1/s1
InChIKeyQWZREACOWRSHHI-UTINFBMNSA-N
MW211.30 g/mol
LogP1.70
Rot. Bonds1

About tert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 178194354) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID178194354
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1N
InChIInChI=1S/C12H21NO2/c1-12(2,3)15-11(14)9-7-4-5-8(6-7)10(9)13/h7-10H,4-6,13H2,1-3H3/t7-,8+,9-,10-/m1/s1
InChIKeyQWZREACOWRSHHI-UTINFBMNSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R,5S)-3-aminobicyclo[3.2.1]octane-8-carboxylate
CID 155486891
ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515
ethyl (1R,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 98135731
(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid
CID 13202626
1-(3-amino-2-bicyclo[2.2.1]heptanyl)-4,4-dimethylpentan-1-one
CID 116580687
(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 43865924
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 67974121
tert-butyl (3R)-3-aminocyclopentane-1-carboxylate
CID 121277242
3-amino-N-cyclopropyl-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119722177
tert-butyl acetate;cyclopropanamine
CID 174763638
methyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 91825878

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate (CID 178194354) is tert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1N.
What is the InChIKey of tert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QWZREACOWRSHHI-UTINFBMNSA-N. The full InChI is InChI=1S/C12H21NO2/c1-12(2,3)15-11(14)9-7-4-5-8(6-7)10(9)13/h7-10H,4-6,13H2,1-3H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of tert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 178194354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).