(2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol

C18H29NO3 — CID 51975381

IUPAC(2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCC(C)c1ccc(OCCOC[C@@H](O)CN2CCCC2)cc1
InChIInChI=1S/C18H29NO3/c1-15(2)16-5-7-18(8-6-16)22-12-11-21-14-17(20)13-19-9-3-4-10-19/h5-8,15,17,20H,3-4,9-14H2,1-2H3/t17-/m0/s1
InChIKeyGZHQVKXWQOAWRW-KRWDZBQOSA-N
MW307.43 g/mol
LogP2.66
Rot. Bonds9

About (2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol

(2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 51975381) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is (2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID51975381
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCC(C)c1ccc(OCCOC[C@@H](O)CN2CCCC2)cc1
InChIInChI=1S/C18H29NO3/c1-15(2)16-5-7-18(8-6-16)22-12-11-21-14-17(20)13-19-9-3-4-10-19/h5-8,15,17,20H,3-4,9-14H2,1-2H3/t17-/m0/s1
InChIKeyGZHQVKXWQOAWRW-KRWDZBQOSA-N
XLogP2.66
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.66
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

1-(azepan-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol
CID 43865760
1-[2-(4-chlorophenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 4670670
1-(4-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 21237689
1-[2-(4-chlorophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol
CID 3709634
1-[2-(4-bromophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 12005912
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazin-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 51623853
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol
CID 100802798
1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 16807101
1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16807098
1-[2-(4-bromophenoxy)ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 12006100
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 34065755

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 51975381) is (2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol is CC(C)c1ccc(OCCOC[C@@H](O)CN2CCCC2)cc1.
What is the InChIKey of (2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is GZHQVKXWQOAWRW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29NO3/c1-15(2)16-5-7-18(8-6-16)22-12-11-21-14-17(20)13-19-9-3-4-10-19/h5-8,15,17,20H,3-4,9-14H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol?
(2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 307.43 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-propan-2-ylphenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 51975381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).