(1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol

C18H28FNO3 — CID 122470872

IUPAC(1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol
SMILESCOc1cc([C@@H](O)[C@H](C)CN2CCCC2)cc(F)c1OC(C)C
InChIInChI=1S/C18H28FNO3/c1-12(2)23-18-15(19)9-14(10-16(18)22-4)17(21)13(3)11-20-7-5-6-8-20/h9-10,12-13,17,21H,5-8,11H2,1-4H3/t13-,17+/m1/s1
InChIKeyUACPZNVEVVFNGP-DYVFJYSZSA-N
MW325.42 g/mol
LogP3.39
Rot. Bonds7

About (1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol

(1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol (PubChem CID 122470872) has the molecular formula C18H28FNO3 and a molecular weight of 325.42 g/mol. Its IUPAC name is (1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol
PubChem CID122470872
Molecular FormulaC18H28FNO3
Molecular Weight325.42 g/mol
Exact Mass325.21
IUPAC Name(1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol
SMILESCOc1cc([C@@H](O)[C@H](C)CN2CCCC2)cc(F)c1OC(C)C
InChIInChI=1S/C18H28FNO3/c1-12(2)23-18-15(19)9-14(10-16(18)22-4)17(21)13(3)11-20-7-5-6-8-20/h9-10,12-13,17,21H,5-8,11H2,1-4H3/t13-,17+/m1/s1
InChIKeyUACPZNVEVVFNGP-DYVFJYSZSA-N
XLogP3.39
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)propyl]pyrrolidine
CID 144811313
(1S)-1-(3-fluoro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanol
CID 94264435
1-(3-methoxy-2-propan-2-yloxyphenyl)-2-pyrrolidin-1-ylethanol
CID 22401530
(1R,2R)-2-amino-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol;N-[(1R,2R)-1-(3-fluoro-4-methoxy-5-propan-2-yloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[4-(4-fluorophenyl)phenyl]-2-oxoacetamide
CID 159435256
1-(3-fluoro-4-methoxyphenyl)-2-phenyl-3-pyrrolidin-1-ylpropan-1-ol;hydrochloride
CID 3066416
(2R)-2-amino-3-(azetidin-1-yl)-1-(3-chloro-4,5-dimethoxyphenyl)propan-1-ol
CID 144811664
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 83076160
1-(3,4-dimethoxyphenyl)-2-piperidin-1-ylethanol
CID 56686974
2-(3-fluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 82092193
1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-3-hydroxypropan-1-one
CID 144811836
(1S)-1-(3,4-difluoro-5-methoxyphenyl)ethanol
CID 97293354
5-(4-acetylphenyl)pentanal;1-(3,4-dimethoxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol;ethane
CID 143969407

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol?
The IUPAC name of (1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol (CID 122470872) is (1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol.
What is the SMILES notation for (1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol?
The canonical SMILES for (1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol is COc1cc([C@@H](O)[C@H](C)CN2CCCC2)cc(F)c1OC(C)C.
What is the InChIKey of (1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol?
The InChIKey is UACPZNVEVVFNGP-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H28FNO3/c1-12(2)23-18-15(19)9-14(10-16(18)22-4)17(21)13(3)11-20-7-5-6-8-20/h9-10,12-13,17,21H,5-8,11H2,1-4H3/t13-,17+/m1/s1.
What are the key properties of (1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol?
(1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 325.42 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(3-fluoro-5-methoxy-4-propan-2-yloxyphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 122470872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).