(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol

C18H33NO3 — CID 98588160

IUPAC(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
SMILESC[C@H]1CN(C[C@H](O)COCC[C@@H]2C[C@@H]3CC[C@@H]2C3)C[C@H](C)O1
InChIInChI=1S/C18H33NO3/c1-13-9-19(10-14(2)22-13)11-18(20)12-21-6-5-17-8-15-3-4-16(17)7-15/h13-18,20H,3-12H2,1-2H3/t13-,14-,15+,16+,17+,18-/m0/s1
InChIKeyBTWIPZIBMYFMPI-MNWMBMHPSA-N
MW311.47 g/mol
LogP2.30
Rot. Bonds7

About (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol

(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol (PubChem CID 98588160) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
PubChem CID98588160
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
SMILESC[C@H]1CN(C[C@H](O)COCC[C@@H]2C[C@@H]3CC[C@@H]2C3)C[C@H](C)O1
InChIInChI=1S/C18H33NO3/c1-13-9-19(10-14(2)22-13)11-18(20)12-21-6-5-17-8-15-3-4-16(17)7-15/h13-18,20H,3-12H2,1-2H3/t13-,14-,15+,16+,17+,18-/m0/s1
InChIKeyBTWIPZIBMYFMPI-MNWMBMHPSA-N
XLogP2.30
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 98184974
(2S)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-morpholin-4-ylpropan-2-ol
CID 124853914
(2R)-1-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 124853179
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 124853517
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 98588158
(2S)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 124725305
1-(2,6-dimethylmorpholin-4-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol
CID 90015661
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 124853742
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 98310094
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 124853866
(2R)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(propan-2-ylamino)propan-2-ol
CID 98184971
(2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 98184723

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol?
The IUPAC name of (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol (CID 98588160) is (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol is C[C@H]1CN(C[C@H](O)COCC[C@@H]2C[C@@H]3CC[C@@H]2C3)C[C@H](C)O1.
What is the InChIKey of (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol?
The InChIKey is BTWIPZIBMYFMPI-MNWMBMHPSA-N. The full InChI is InChI=1S/C18H33NO3/c1-13-9-19(10-14(2)22-13)11-18(20)12-21-6-5-17-8-15-3-4-16(17)7-15/h13-18,20H,3-12H2,1-2H3/t13-,14-,15+,16+,17+,18-/m0/s1.
What are the key properties of (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol?
(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol has a molecular weight of 311.47 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol is sourced from PubChem (CID 98588160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).