(2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol

C18H36N2O4 — CID 124823947

IUPAC(2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)[C@H](O)CN1CCN(C[C@H](O)COC[C@H]2CCCO2)CC1
InChIInChI=1S/C18H36N2O4/c1-18(2,3)17(22)12-20-8-6-19(7-9-20)11-15(21)13-23-14-16-5-4-10-24-16/h15-17,21-22H,4-14H2,1-3H3/t15-,16+,17+/m0/s1
InChIKeyBWKFURIXCQFESW-GVDBMIGSSA-N
MW344.50 g/mol
LogP0.57
Rot. Bonds8

About (2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol

(2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol (PubChem CID 124823947) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is (2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
PubChem CID124823947
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC Name(2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)[C@H](O)CN1CCN(C[C@H](O)COC[C@H]2CCCO2)CC1
InChIInChI=1S/C18H36N2O4/c1-18(2,3)17(22)12-20-8-6-19(7-9-20)11-15(21)13-23-14-16-5-4-10-24-16/h15-17,21-22H,4-14H2,1-3H3/t15-,16+,17+/m0/s1
InChIKeyBWKFURIXCQFESW-GVDBMIGSSA-N
XLogP0.57
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4,4-dimethylazepan-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 111462766
ethyl 4-[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboxylate
CID 56777653
N-ethyl-2-[4-[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]piperazin-1-yl]acetamide
CID 55572604
(2R)-3,3-dimethyl-1-[4-[[(2R)-oxan-2-yl]methyl]piperazin-1-yl]butan-2-ol
CID 95309204
1-(3-ethylpiperidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 110888545
1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 146138021
(2S)-1-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 129425639
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 31263826
4-[1-[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]piperidin-4-yl]phenol
CID 78836914
1-(oxolan-2-ylmethoxy)-3-(1-piperidin-1-ylpropan-2-ylamino)propan-2-ol
CID 61499940
1-(oxolan-2-ylmethoxy)-3-(2-propan-2-ylpiperidin-1-yl)propan-2-ol
CID 111424785
1-(oxolan-2-ylmethoxy)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol
CID 47035028

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol?
The IUPAC name of (2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol (CID 124823947) is (2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for (2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol is CC(C)(C)[C@H](O)CN1CCN(C[C@H](O)COC[C@H]2CCCO2)CC1.
What is the InChIKey of (2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol?
The InChIKey is BWKFURIXCQFESW-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H36N2O4/c1-18(2,3)17(22)12-20-8-6-19(7-9-20)11-15(21)13-23-14-16-5-4-10-24-16/h15-17,21-22H,4-14H2,1-3H3/t15-,16+,17+/m0/s1.
What are the key properties of (2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol?
(2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 344.50 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 124823947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).