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

C18H33NO3 — CID 98587940

IUPAC(2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OCC[C@H](O)CN1CCOCC1)C2
InChIInChI=1S/C18H33NO3/c1-17(2)14-4-6-18(17,3)16(12-14)22-9-5-15(20)13-19-7-10-21-11-8-19/h14-16,20H,4-13H2,1-3H3/t14-,15-,16+,18-/m0/s1
InChIKeyKAZBZPJDMFZKQY-CUSZFKRNSA-N
MW311.47 g/mol
LogP2.30
Rot. Bonds6

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

(2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (PubChem CID 98587940) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is (2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
PubChem CID98587940
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name(2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OCC[C@H](O)CN1CCOCC1)C2
InChIInChI=1S/C18H33NO3/c1-17(2)14-4-6-18(17,3)16(12-14)22-9-5-15(20)13-19-7-10-21-11-8-19/h14-16,20H,4-13H2,1-3H3/t14-,15-,16+,18-/m0/s1
InChIKeyKAZBZPJDMFZKQY-CUSZFKRNSA-N
XLogP2.30
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(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-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587935
1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol
CID 56724982
(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 51680159
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-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587963
(2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 100802838
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 51680168
(2R)-1-(4-ethylpiperazin-1-yl)-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760850
(2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 125027344
(2S)-1-(2-methylpropylamino)-4-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 124904836
(2R)-1-(2-methylpropylamino)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587914

Frequently Asked Questions

What is the IUPAC name of (2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The IUPAC name of (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) is (2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.
What is the SMILES notation for (2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The canonical SMILES for (2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is CC1(C)[C@H]2CC[C@@]1(C)[C@H](OCC[C@H](O)CN1CCOCC1)C2.
What is the InChIKey of (2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The InChIKey is KAZBZPJDMFZKQY-CUSZFKRNSA-N. The full InChI is InChI=1S/C18H33NO3/c1-17(2)14-4-6-18(17,3)16(12-14)22-9-5-15(20)13-19-7-10-21-11-8-19/h14-16,20H,4-13H2,1-3H3/t14-,15-,16+,18-/m0/s1.
What are the key properties of (2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
(2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol has a molecular weight of 311.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-morpholin-4-yl-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is sourced from PubChem (CID 98587940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).