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

C9H15NO2 — CID 11423819

IUPACethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC[C@H]1NC2
InChIInChI=1S/C9H15NO2/c1-2-12-9(11)8-6-3-4-7(8)10-5-6/h6-8,10H,2-5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyKRURNZGDUICNNP-PRJMDXOYSA-N
MW169.22 g/mol
LogP0.55
Rot. Bonds2

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

ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 11423819) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID11423819
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nameethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC[C@H]1NC2
InChIInChI=1S/C9H15NO2/c1-2-12-9(11)8-6-3-4-7(8)10-5-6/h6-8,10H,2-5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyKRURNZGDUICNNP-PRJMDXOYSA-N
XLogP0.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate
CID 167717775
methyl (1R,4R,7R)-2-azabicyclo[2.2.1]heptane-7-carboxylate
CID 129430636
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
(1S,4R,7R)-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 74892078
ethyl 3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 122519866
ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 131632299
ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate
CID 146555568
ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 154706269
ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 153347708
ethyl (1R,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 98135731

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate (CID 11423819) is ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate is CCOC(=O)[C@H]1[C@@H]2CC[C@H]1NC2.
What is the InChIKey of ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is KRURNZGDUICNNP-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-12-9(11)8-6-3-4-7(8)10-5-6/h6-8,10H,2-5H2,1H3/t6-,7-,8+/m1/s1.
What are the key properties of ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate?
ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 11423819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).