tert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C11H19NO2 — CID 100575330

IUPACtert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@H]2CC[C@H]1N2
InChIInChI=1S/C11H19NO2/c1-11(2,3)14-10(13)8-6-7-4-5-9(8)12-7/h7-9,12H,4-6H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyJDKXBOJQFACLMT-HRDYMLBCSA-N
MW197.28 g/mol
LogP1.47
Rot. Bonds1

About tert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 100575330) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is tert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID100575330
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nametert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@H]2CC[C@H]1N2
InChIInChI=1S/C11H19NO2/c1-11(2,3)14-10(13)8-6-7-4-5-9(8)12-7/h7-9,12H,4-6H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyJDKXBOJQFACLMT-HRDYMLBCSA-N
XLogP1.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1R,2S,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 12068849
methyl (1R,4S)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 131071322
methyl 7-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 75525587
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl 2-formylcyclobutane-1-carboxylate
CID 165438429
tert-butyl N-[(1R,2S,5S)-8-azabicyclo[3.2.1]octan-2-yl]carbamate
CID 74787550
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
tert-butyl (1S,6R,7S)-3-oxo-2-azabicyclo[4.2.0]octane-7-carboxylate
CID 163662786
trans-tert-butyl (1R,2R)-4-chloro-2-methylcyclohexane-1-carboxylate
CID 6708790
tert-butyl 5-methoxy-2-methylcyclohexane-1-carboxylate
CID 138719311
tert-butyl 5-formyl-2-methylcycloheptane-1-carboxylate
CID 123198778
N-(4-amino-2-methyl-4-oxobutan-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 106096594

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 100575330) is tert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@H]2CC[C@H]1N2.
What is the InChIKey of tert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JDKXBOJQFACLMT-HRDYMLBCSA-N. The full InChI is InChI=1S/C11H19NO2/c1-11(2,3)14-10(13)8-6-7-4-5-9(8)12-7/h7-9,12H,4-6H2,1-3H3/t7-,8+,9-/m1/s1.
What are the key properties of tert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,4R)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 100575330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).