(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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Related Compounds

(1R,3R,4S)-3-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylic acid
CID 102063959
(1S,3S,4R)-3-hydroxy-7-azabicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride
CID 155905217
3-oxa-8-azabicyclo[3.2.1]octane-1-carboxylic acid;hydrochloride
CID 155895019
(4R)-2-azabicyclo[2.2.1]heptane-1-carboxylic acid
CID 138645603
7-azabicyclo[2.2.1]heptan-1-yl(phenyl)methanone
CID 67284977
(1S,5R)-8-azabicyclo[3.2.1]octane-1-carboxamide
CID 173085289
(1R,5R)-4,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-1-carboxylic acid
CID 129413549
tert-butyl 3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 70815209
1-(3,8-diazabicyclo[3.2.1]octan-1-yl)ethanone
CID 22906914
(1R)-2,2-difluoro-6-azabicyclo[3.2.2]nonane-5-carboxylic acid;hydrochloride
CID 73357666
pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4,9-dicarboxylic acid
CID 13022294
(1R,5S)-2-azabicyclo[3.1.0]hexane-5-carboxylic acid
CID 98111876

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).