(4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C18H25FN2O3 — CID 128989413

IUPAC(4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@@H](OC)C[C@H]2CN2CCCC2)ccc1F
InChIInChI=1S/C18H25FN2O3/c1-23-15-10-14(11-20-7-3-4-8-20)21(12-15)18(22)13-5-6-16(19)17(9-13)24-2/h5-6,9,14-15H,3-4,7-8,10-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyLMNYWIYXHACOFO-GJZGRUSLSA-N
MW336.41 g/mol
LogP2.16
Rot. Bonds5

About (4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

(4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 128989413) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is (4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID128989413
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name(4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@@H](OC)C[C@H]2CN2CCCC2)ccc1F
InChIInChI=1S/C18H25FN2O3/c1-23-15-10-14(11-20-7-3-4-8-20)21(12-15)18(22)13-5-6-16(19)17(9-13)24-2/h5-6,9,14-15H,3-4,7-8,10-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyLMNYWIYXHACOFO-GJZGRUSLSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluoro-3-methoxyphenyl)-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 128982637
(2S,4S)-1-(4-fluoro-3-methoxybenzoyl)-4-methoxypyrrolidine-2-carboxamide
CID 128983612
[6-[(dimethylamino)methyl]-3-pyridinyl]-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 128989463
[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81288888
(4-fluoro-3-methoxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 81284120
(4-aminopyrimidin-5-yl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 128989672
[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(1,6-naphthyridin-4-yl)methanone
CID 128989461
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128984749
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 128985160
(4-amino-2-methylpiperidin-1-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 115312129
(4-fluoro-3-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82756256

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 128989413) is (4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2C[C@@H](OC)C[C@H]2CN2CCCC2)ccc1F.
What is the InChIKey of (4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is LMNYWIYXHACOFO-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-23-15-10-14(11-20-7-3-4-8-20)21(12-15)18(22)13-5-6-16(19)17(9-13)24-2/h5-6,9,14-15H,3-4,7-8,10-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
(4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 336.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methoxyphenyl)-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128989413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).