(2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

C18H35NO2 — CID 124904836

IUPAC(2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCC(C)CNC[C@@H](O)CCO[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C18H35NO2/c1-13(2)11-19-12-15(20)7-9-21-16-10-14-6-8-18(16,5)17(14,3)4/h13-16,19-20H,6-12H2,1-5H3/t14-,15+,16+,18-/m1/s1
InChIKeyFREPRSLXSKFJRE-MUQADHOPSA-N
MW297.48 g/mol
LogP3.21
Rot. Bonds8

About (2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

(2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (PubChem CID 124904836) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is (2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
PubChem CID124904836
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Name(2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCC(C)CNC[C@@H](O)CCO[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C18H35NO2/c1-13(2)11-19-12-15(20)7-9-21-16-10-14-6-8-18(16,5)17(14,3)4/h13-16,19-20H,6-12H2,1-5H3/t14-,15+,16+,18-/m1/s1
InChIKeyFREPRSLXSKFJRE-MUQADHOPSA-N
XLogP3.21
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol with MolForge

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Related Compounds

(2R)-1-(2-methylpropylamino)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587914
(2R)-1-(2-methylpropylamino)-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760996
1-(2-methylpropylamino)-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 18593483
(2S)-1-(2-methylpropylamino)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98182501
1-[(2S)-2-hydroxy-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]-2,2,6,6-tetramethylpiperidin-4-ol
CID 124904870
(2S)-1-(dipropylamino)-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 124904826
(2R)-1-(azepan-1-yl)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 100895539
(2S)-1-(propan-2-ylamino)-3-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124827410
(2R)-1-[cyclohexyl(methyl)amino]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 124904883
(2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587940
1-methoxy-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 107508438
(2R)-1-(tert-butylamino)-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98182465

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The IUPAC name of (2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (CID 124904836) is (2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.
What is the SMILES notation for (2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The canonical SMILES for (2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is CC(C)CNC[C@@H](O)CCO[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The InChIKey is FREPRSLXSKFJRE-MUQADHOPSA-N. The full InChI is InChI=1S/C18H35NO2/c1-13(2)11-19-12-15(20)7-9-21-16-10-14-6-8-18(16,5)17(14,3)4/h13-16,19-20H,6-12H2,1-5H3/t14-,15+,16+,18-/m1/s1.
What are the key properties of (2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
(2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol has a molecular weight of 297.48 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is sourced from PubChem (CID 124904836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).