1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

C19H27FN2O2 — CID 95335027

IUPAC1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H]1[C@H]1CCCN1Cc1ccc(OC)c(F)c1
InChIInChI=1S/C19H27FN2O2/c1-3-19(23)22-11-5-7-17(22)16-6-4-10-21(16)13-14-8-9-18(24-2)15(20)12-14/h8-9,12,16-17H,3-7,10-11,13H2,1-2H3/t16-,17+/m1/s1
InChIKeyIRRZTYAETLOVJH-SJORKVTESA-N
MW334.44 g/mol
LogP3.20
Rot. Bonds5

About 1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one

1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95335027) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID95335027
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@H]1[C@H]1CCCN1Cc1ccc(OC)c(F)c1
InChIInChI=1S/C19H27FN2O2/c1-3-19(23)22-11-5-7-17(22)16-6-4-10-21(16)13-14-8-9-18(24-2)15(20)12-14/h8-9,12,16-17H,3-7,10-11,13H2,1-2H3/t16-,17+/m1/s1
InChIKeyIRRZTYAETLOVJH-SJORKVTESA-N
XLogP3.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 154748125
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
2-(3-fluoro-4-methoxyphenyl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 98761453
(4aR,7aS)-1-[(3-fluoro-4-methoxyphenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 120684122
(2S)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137100
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 54986057
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785527
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 125119654
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845792
2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 80691067
1-[(2R)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-methoxyethanone
CID 95160991

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 95335027) is 1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@H]1[C@H]1CCCN1Cc1ccc(OC)c(F)c1.
What is the InChIKey of 1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is IRRZTYAETLOVJH-SJORKVTESA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-3-19(23)22-11-5-7-17(22)16-6-4-10-21(16)13-14-8-9-18(24-2)15(20)12-14/h8-9,12,16-17H,3-7,10-11,13H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 334.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(2R)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95335027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).