(2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol

C19H35NO4 — CID 95738703

IUPAC(2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol
SMILESC[C@H](O)CN(C[C@@H](O)COC12CC3CC(CC(C3)C1)C2)C[C@@H](C)O
InChIInChI=1S/C19H35NO4/c1-13(21)9-20(10-14(2)22)11-18(23)12-24-19-6-15-3-16(7-19)5-17(4-15)8-19/h13-18,21-23H,3-12H2,1-2H3/t13-,14+,15?,16?,17?,18-,19?/m1/s1
InChIKeyWEZRROLMUUBMCC-XJISEUOASA-N
MW341.49 g/mol
LogP1.40
Rot. Bonds9

About (2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol

(2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol (PubChem CID 95738703) has the molecular formula C19H35NO4 and a molecular weight of 341.49 g/mol. Its IUPAC name is (2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol
PubChem CID95738703
Molecular FormulaC19H35NO4
Molecular Weight341.49 g/mol
Exact Mass341.26
IUPAC Name(2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol
SMILESC[C@H](O)CN(C[C@@H](O)COC12CC3CC(CC(C3)C1)C2)C[C@@H](C)O
InChIInChI=1S/C19H35NO4/c1-13(21)9-20(10-14(2)22)11-18(23)12-24-19-6-15-3-16(7-19)5-17(4-15)8-19/h13-18,21-23H,3-12H2,1-2H3/t13-,14+,15?,16?,17?,18-,19?/m1/s1
InChIKeyWEZRROLMUUBMCC-XJISEUOASA-N
XLogP1.40
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.49
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol?
The IUPAC name of (2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol (CID 95738703) is (2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol?
The canonical SMILES for (2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol is C[C@H](O)CN(C[C@@H](O)COC12CC3CC(CC(C3)C1)C2)C[C@@H](C)O.
What is the InChIKey of (2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol?
The InChIKey is WEZRROLMUUBMCC-XJISEUOASA-N. The full InChI is InChI=1S/C19H35NO4/c1-13(21)9-20(10-14(2)22)11-18(23)12-24-19-6-15-3-16(7-19)5-17(4-15)8-19/h13-18,21-23H,3-12H2,1-2H3/t13-,14+,15?,16?,17?,18-,19?/m1/s1.
What are the key properties of (2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol?
(2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol has a molecular weight of 341.49 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-adamantyloxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol is sourced from PubChem (CID 95738703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).