(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol

C19H36N2O3 — CID 97287019

IUPAC(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1OC[C@H](O)CN1CCN(CCO)CC1
InChIInChI=1S/C19H36N2O3/c1-18(2)15-4-5-19(3,12-15)17(18)24-14-16(23)13-21-8-6-20(7-9-21)10-11-22/h15-17,22-23H,4-14H2,1-3H3/t15-,16-,17-,19+/m1/s1
InChIKeySPYRNWLNZNVRQZ-MTNOOBJLSA-N
MW340.51 g/mol
LogP1.19
Rot. Bonds7

About (2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol

(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol (PubChem CID 97287019) has the molecular formula C19H36N2O3 and a molecular weight of 340.51 g/mol. Its IUPAC name is (2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
PubChem CID97287019
Molecular FormulaC19H36N2O3
Molecular Weight340.51 g/mol
Exact Mass340.27
IUPAC Name(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1OC[C@H](O)CN1CCN(CCO)CC1
InChIInChI=1S/C19H36N2O3/c1-18(2)15-4-5-19(3,12-15)17(18)24-14-16(23)13-21-8-6-20(7-9-21)10-11-22/h15-17,22-23H,4-14H2,1-3H3/t15-,16-,17-,19+/m1/s1
InChIKeySPYRNWLNZNVRQZ-MTNOOBJLSA-N
XLogP1.19
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol (CID 97287019) is (2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol is CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1OC[C@H](O)CN1CCN(CCO)CC1.
What is the InChIKey of (2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The InChIKey is SPYRNWLNZNVRQZ-MTNOOBJLSA-N. The full InChI is InChI=1S/C19H36N2O3/c1-18(2)15-4-5-19(3,12-15)17(18)24-14-16(23)13-21-8-6-20(7-9-21)10-11-22/h15-17,22-23H,4-14H2,1-3H3/t15-,16-,17-,19+/m1/s1.
What are the key properties of (2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol has a molecular weight of 340.51 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol is sourced from PubChem (CID 97287019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).