(3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol

C19H29NO3 — CID 129447443

IUPAC(3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol
SMILESCCc1cccc(OCCN2CCC[C@@H]2[C@@H]2COCC[C@H]2O)c1
InChIInChI=1S/C19H29NO3/c1-2-15-5-3-6-16(13-15)23-12-10-20-9-4-7-18(20)17-14-22-11-8-19(17)21/h3,5-6,13,17-19,21H,2,4,7-12,14H2,1H3/t17-,18+,19+/m0/s1
InChIKeyNCXJTAYQSJVUIF-IPMKNSEASA-N
MW319.44 g/mol
LogP2.49
Rot. Bonds6

About (3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol

(3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol (PubChem CID 129447443) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is (3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol
PubChem CID129447443
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name(3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol
SMILESCCc1cccc(OCCN2CCC[C@@H]2[C@@H]2COCC[C@H]2O)c1
InChIInChI=1S/C19H29NO3/c1-2-15-5-3-6-16(13-15)23-12-10-20-9-4-7-18(20)17-14-22-11-8-19(17)21/h3,5-6,13,17-19,21H,2,4,7-12,14H2,1H3/t17-,18+,19+/m0/s1
InChIKeyNCXJTAYQSJVUIF-IPMKNSEASA-N
XLogP2.49
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2S)-2-[(3S)-4-[2-(3-methoxyphenoxy)ethyl]morpholin-3-yl]cyclopentan-1-ol
CID 129484070
2-[2-(3-ethylphenoxy)ethyl]-1-methylpiperidine
CID 103616830
(3R,4R)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol
CID 129349851
2-(3-ethylphenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62597949
(3S,4R)-3-[(2R)-1-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]pyrrolidin-2-yl]oxan-4-ol
CID 129447297
2-(3-fluorophenoxy)-1-[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]ethanone
CID 129346265
[1-[[3-[2-(oxolan-3-yl)ethoxy]phenyl]methyl]piperidin-3-yl]methanol
CID 171911651
N-benzyl-2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-N-methylacetamide
CID 129447502
1-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056024
3-[2-(3-cyclopropylmorpholin-4-yl)ethoxy]benzoic acid
CID 136575380
1-[4-(3-ethylphenoxy)butyl]piperidine;oxalic acid
CID 2922693
3-(3,5-dimethylphenoxy)-1-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]propan-1-one
CID 129447177

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol?
The IUPAC name of (3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol (CID 129447443) is (3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol.
What is the SMILES notation for (3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol?
The canonical SMILES for (3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol is CCc1cccc(OCCN2CCC[C@@H]2[C@@H]2COCC[C@H]2O)c1.
What is the InChIKey of (3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol?
The InChIKey is NCXJTAYQSJVUIF-IPMKNSEASA-N. The full InChI is InChI=1S/C19H29NO3/c1-2-15-5-3-6-16(13-15)23-12-10-20-9-4-7-18(20)17-14-22-11-8-19(17)21/h3,5-6,13,17-19,21H,2,4,7-12,14H2,1H3/t17-,18+,19+/m0/s1.
What are the key properties of (3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol?
(3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol has a molecular weight of 319.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(2R)-1-[2-(3-ethylphenoxy)ethyl]pyrrolidin-2-yl]oxan-4-ol is sourced from PubChem (CID 129447443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).