(1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid

C6H9NO2 — CID 102086861

IUPAC(1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid
SMILESO=C(O)[C@]12CC[C@H](C1)N2
InChIInChI=1S/C6H9NO2/c8-5(9)6-2-1-4(3-6)7-6/h4,7H,1-3H2,(H,8,9)/t4-,6+/m1/s1
InChIKeyPMPRUDXSFWDTSC-XINAWCOVSA-N
MW127.14 g/mol
LogP-0.03
Rot. Bonds1

About (1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid

(1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid (PubChem CID 102086861) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is (1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid
PubChem CID102086861
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name(1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid
SMILESO=C(O)[C@]12CC[C@H](C1)N2
InChIInChI=1S/C6H9NO2/c8-5(9)6-2-1-4(3-6)7-6/h4,7H,1-3H2,(H,8,9)/t4-,6+/m1/s1
InChIKeyPMPRUDXSFWDTSC-XINAWCOVSA-N
XLogP-0.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid?
The IUPAC name of (1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid (CID 102086861) is (1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid?
The canonical SMILES for (1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid is O=C(O)[C@]12CC[C@H](C1)N2.
What is the InChIKey of (1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid?
The InChIKey is PMPRUDXSFWDTSC-XINAWCOVSA-N. The full InChI is InChI=1S/C6H9NO2/c8-5(9)6-2-1-4(3-6)7-6/h4,7H,1-3H2,(H,8,9)/t4-,6+/m1/s1.
What are the key properties of (1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid?
(1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid has a molecular weight of 127.14 g/mol, XLogP of -0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-5-azabicyclo[2.1.1]hexane-1-carboxylic acid is sourced from PubChem (CID 102086861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).