(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-amine

C22H29FN2O — CID 11617371

IUPAC(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-amine
SMILESN[C@@H](CCN1CCC[C@H]1COCc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C22H29FN2O/c23-22-11-5-4-9-19(22)15-20(24)12-14-25-13-6-10-21(25)17-26-16-18-7-2-1-3-8-18/h1-5,7-9,11,20-21H,6,10,12-17,24H2/t20-,21-/m0/s1
InChIKeyWBLNMKBCPBWCTL-SFTDATJTSA-N
MW356.48 g/mol
LogP3.77
Rot. Bonds9

About (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-amine

(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-amine (PubChem CID 11617371) has the molecular formula C22H29FN2O and a molecular weight of 356.48 g/mol. Its IUPAC name is (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-amine.

Molecular Properties

Compound Name(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-amine
PubChem CID11617371
Molecular FormulaC22H29FN2O
Molecular Weight356.48 g/mol
Exact Mass356.23
IUPAC Name(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-amine
SMILESN[C@@H](CCN1CCC[C@H]1COCc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C22H29FN2O/c23-22-11-5-4-9-19(22)15-20(24)12-14-25-13-6-10-21(25)17-26-16-18-7-2-1-3-8-18/h1-5,7-9,11,20-21H,6,10,12-17,24H2/t20-,21-/m0/s1
InChIKeyWBLNMKBCPBWCTL-SFTDATJTSA-N
XLogP3.77
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(S)-1-(2-Benzhydryloxy-ethyl)-pyrrolidin-2-ylmethyl]-(3-phenyl-propyl)-amine
CID 10693845
Pyrrolidine, 1-(2-(bis(4-fluorophenyl)methoxy)ethyl)-, hydrochloride
CID 3024524
1-[2-[(3,5-Difluorophenyl)methoxy]-1-phenylethyl]piperazine
CID 44338530
((S)-1-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-pyrrolidin-2-ylmethyl)-(3-phenyl-propyl)-amine
CID 10600218
N'-[2-[bis(4-fluorophenyl)methoxy]ethyl]-N-(2-phenylethyl)propane-1,3-diamine
CID 10788465
[1-(2-Benzhydryloxy-ethyl)-piperidin-4-yl]-[2-(4-fluoro-phenyl)-ethyl]-amine
CID 10836499
[(R)-1-(2-Benzhydryloxy-ethyl)-pyrrolidin-2-ylmethyl]-(3-phenyl-propyl)-amine
CID 10526569
4-{3-[Bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]oct-8-yl}-butylamine
CID 44342205
(2R,3S,5R,6S)-2-(2,5-difluorophenyl)-5-(3,3-difluoropyrrolidin-1-yl)-6-(trifluoromethyl)oxan-3-amine
CID 156014546
US9790230, Example 106
CID 118859503
(S)-2-(Methoxydiphenylmethyl)pyrrolidine
CID 11694649
(R)-2-(Methoxydiphenylmethyl)pyrrolidine
CID 16218232

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-amine?
The IUPAC name of (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-amine (CID 11617371) is (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-amine.
What is the SMILES notation for (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-amine?
The canonical SMILES for (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-amine is N[C@@H](CCN1CCC[C@H]1COCc1ccccc1)Cc1ccccc1F.
What is the InChIKey of (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-amine?
The InChIKey is WBLNMKBCPBWCTL-SFTDATJTSA-N. The full InChI is InChI=1S/C22H29FN2O/c23-22-11-5-4-9-19(22)15-20(24)12-14-25-13-6-10-21(25)17-26-16-18-7-2-1-3-8-18/h1-5,7-9,11,20-21H,6,10,12-17,24H2/t20-,21-/m0/s1.
What are the key properties of (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-amine?
(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-amine has a molecular weight of 356.48 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-fluorophenyl)-4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-2-amine is sourced from PubChem (CID 11617371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).