2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium

C12H24NO2+ — CID 11868352

IUPAC2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2[NH2+]CCO
InChIInChI=1S/C12H23NO2/c1-11(2)8-4-5-12(11,3)10(15)9(8)13-6-7-14/h8-10,13-15H,4-7H2,1-3H3/p+1/t8-,9-,10-,12+/m1/s1
InChIKeyPKOYVVAVBNTFRN-BFLSOPEQSA-O
MW214.33 g/mol
LogP-0.27
Rot. Bonds3

About 2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium

2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium (PubChem CID 11868352) has the molecular formula C12H24NO2+ and a molecular weight of 214.33 g/mol. Its IUPAC name is 2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
PubChem CID11868352
Molecular FormulaC12H24NO2+
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC Name2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2[NH2+]CCO
InChIInChI=1S/C12H23NO2/c1-11(2)8-4-5-12(11,3)10(15)9(8)13-6-7-14/h8-10,13-15H,4-7H2,1-3H3/p+1/t8-,9-,10-,12+/m1/s1
InChIKeyPKOYVVAVBNTFRN-BFLSOPEQSA-O
XLogP-0.27
TPSA57.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium with MolForge

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Related Compounds

bis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
CID 18389915
(2S,3R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
CID 101471521
(1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 15349595
(1R,2R,3S,4R)-3-(2-hydroxyethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 124768497
(2R,3R,4S)-1,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820101
(1R,2R,3S,4R)-3-(hydroxyamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 124910474
1,7,7-trimethyl-3-(propan-2-ylamino)bicyclo[2.2.1]heptan-2-ol
CID 14764693
(1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 98129574
(1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820197
N,N-diethyl-2-[(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylamino]acetamide
CID 24832219
2-[[3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-(2-hydroxyethyl)amino]ethanol
CID 2750639
(2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide
CID 25058623

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium?
The IUPAC name of 2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium (CID 11868352) is 2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium?
The canonical SMILES for 2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2[NH2+]CCO.
What is the InChIKey of 2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium?
The InChIKey is PKOYVVAVBNTFRN-BFLSOPEQSA-O. The full InChI is InChI=1S/C12H23NO2/c1-11(2)8-4-5-12(11,3)10(15)9(8)13-6-7-14/h8-10,13-15H,4-7H2,1-3H3/p+1/t8-,9-,10-,12+/m1/s1.
What are the key properties of 2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium?
2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium has a molecular weight of 214.33 g/mol, XLogP of -0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium is sourced from PubChem (CID 11868352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).