trans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate

C20H21F2NO3 — CID 144726971

About trans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate

trans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate (PubChem CID 144726971) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is trans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate
• PubChem CID: 144726971
• Molecular Formula: C20H21F2NO3
• Molecular Weight: 361.39 g/mol
• Exact Mass: 361.15
• IUPAC Name: trans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate
• SMILES: COC(=O)[C@@]1(c2cccc(F)c2C)CC[C@@H](COc2cncc(F)c2)C1
• InChI: InChI=1S/C20H21F2NO3/c1-13-17(4-3-5-18(13)22)20(19(24)25-2)7-6-14(9-20)12-26-16-8-15(21)10-23-11-16/h3-5,8,10-11,14H,6-7,9,12H2,1-2H3/t14-,20+/m1/s1
• InChIKey: DGZDWYXBOGGVHA-VLIAUNLRSA-N
• XLogP: 3.96
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.39
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate?

The IUPAC name of trans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate (CID 144726971) is trans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate.

What is the SMILES notation for trans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate?

The canonical SMILES for trans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate is COC(=O)[C@@]1(c2cccc(F)c2C)CC[C@@H](COc2cncc(F)c2)C1.

What is the InChIKey of trans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate?

The InChIKey is DGZDWYXBOGGVHA-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-13-17(4-3-5-18(13)22)20(19(24)25-2)7-6-14(9-20)12-26-16-8-15(21)10-23-11-16/h3-5,8,10-11,14H,6-7,9,12H2,1-2H3/t14-,20+/m1/s1.

What are the key properties of trans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate?

trans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 144726971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).