3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol

C20H31NO3 — CID 167749847

IUPAC3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESCc1cc(C)cc(C(O)CN2CCCC2C2COCCC2(C)O)c1
InChIInChI=1S/C20H31NO3/c1-14-9-15(2)11-16(10-14)19(22)12-21-7-4-5-18(21)17-13-24-8-6-20(17,3)23/h9-11,17-19,22-23H,4-8,12-13H2,1-3H3
InChIKeyCXZWMAWSEZPEMM-UHFFFAOYSA-N
MW333.47 g/mol
LogP2.59
Rot. Bonds4

About 3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol

3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol (PubChem CID 167749847) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol.

Molecular Properties

Compound Name3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
PubChem CID167749847
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol
SMILESCc1cc(C)cc(C(O)CN2CCCC2C2COCCC2(C)O)c1
InChIInChI=1S/C20H31NO3/c1-14-9-15(2)11-16(10-14)19(22)12-21-7-4-5-18(21)17-13-24-8-6-20(17,3)23/h9-11,17-19,22-23H,4-8,12-13H2,1-3H3
InChIKeyCXZWMAWSEZPEMM-UHFFFAOYSA-N
XLogP2.59
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol?
The IUPAC name of 3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol (CID 167749847) is 3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol.
What is the SMILES notation for 3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol?
The canonical SMILES for 3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol is Cc1cc(C)cc(C(O)CN2CCCC2C2COCCC2(C)O)c1.
What is the InChIKey of 3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol?
The InChIKey is CXZWMAWSEZPEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-14-9-15(2)11-16(10-14)19(22)12-21-7-4-5-18(21)17-13-24-8-6-20(17,3)23/h9-11,17-19,22-23H,4-8,12-13H2,1-3H3.
What are the key properties of 3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol?
3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol has a molecular weight of 333.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]pyrrolidin-2-yl]-4-methyloxan-4-ol is sourced from PubChem (CID 167749847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).