[(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

C18H25FN2O3 — CID 128980018

IUPAC[(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cccc(CN2C[C@@H](OC)C[C@H]2C(=O)N2CCCC2)c1F
InChIInChI=1S/C18H25FN2O3/c1-23-14-10-15(18(22)20-8-3-4-9-20)21(12-14)11-13-6-5-7-16(24-2)17(13)19/h5-7,14-15H,3-4,8-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyQSFAAMMRXMPUIN-GJZGRUSLSA-N
MW336.41 g/mol
LogP2.05
Rot. Bonds5

About [(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone

[(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 128980018) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is [(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID128980018
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name[(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1cccc(CN2C[C@@H](OC)C[C@H]2C(=O)N2CCCC2)c1F
InChIInChI=1S/C18H25FN2O3/c1-23-14-10-15(18(22)20-8-3-4-9-20)21(12-14)11-13-6-5-7-16(24-2)17(13)19/h5-7,14-15H,3-4,8-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyQSFAAMMRXMPUIN-GJZGRUSLSA-N
XLogP2.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
CID 104792731
1-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 104792772
[(2R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 104794526
1-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-2-carboxamide
CID 104792861
(3S,4R)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 104794531
[(2S,4S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 128980021
4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 104794846
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493
[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidin-2-yl]methanamine
CID 113453609
[(2S,4S)-1-[(1-hydroxy-4-methylcyclohexyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 128982234
1-acetyl-4-[(2-fluoro-3-methoxyphenyl)methyl]-N-methyl-1,4-diazepane-6-carboxamide
CID 127245448
(2S,4S)-1-[(2-ethylphenyl)methyl]-4-methoxypyrrolidine-2-carboxamide
CID 128982159

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (CID 128980018) is [(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is COc1cccc(CN2C[C@@H](OC)C[C@H]2C(=O)N2CCCC2)c1F.
What is the InChIKey of [(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is QSFAAMMRXMPUIN-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-23-14-10-15(18(22)20-8-3-4-9-20)21(12-14)11-13-6-5-7-16(24-2)17(13)19/h5-7,14-15H,3-4,8-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
[(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 336.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 128980018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).