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

C18H25FN2O3 — CID 128979756

IUPAC[(2S,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(CN2C[C@@H](OC)C[C@H]2C(=O)N2CCCC2)cc1F
InChIInChI=1S/C18H25FN2O3/c1-23-14-10-16(18(22)20-7-3-4-8-20)21(12-14)11-13-5-6-17(24-2)15(19)9-13/h5-6,9,14,16H,3-4,7-8,10-12H2,1-2H3/t14-,16-/m0/s1
InChIKeySXEOIOGJLWDCQA-HOCLYGCPSA-N
MW336.41 g/mol
LogP2.05
Rot. Bonds5

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

[(2S,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 128979756) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is [(2S,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID128979756
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name[(2S,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(CN2C[C@@H](OC)C[C@H]2C(=O)N2CCCC2)cc1F
InChIInChI=1S/C18H25FN2O3/c1-23-14-10-16(18(22)20-7-3-4-8-20)21(12-14)11-13-5-6-17(24-2)15(19)9-13/h5-6,9,14,16H,3-4,7-8,10-12H2,1-2H3/t14-,16-/m0/s1
InChIKeySXEOIOGJLWDCQA-HOCLYGCPSA-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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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone (CID 128979756) is [(2S,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is COc1ccc(CN2C[C@@H](OC)C[C@H]2C(=O)N2CCCC2)cc1F.
What is the InChIKey of [(2S,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SXEOIOGJLWDCQA-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-23-14-10-16(18(22)20-7-3-4-8-20)21(12-14)11-13-5-6-17(24-2)15(19)9-13/h5-6,9,14,16H,3-4,7-8,10-12H2,1-2H3/t14-,16-/m0/s1.
What are the key properties of [(2S,4S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone?
[(2S,4S)-1-[(3-fluoro-4-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-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 128979756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).