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

C20H21F2NO3 — CID 144726971

IUPACtrans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2cccc(F)c2C)CC[C@@H](COc2cncc(F)c2)C1
InChIInChI=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
InChIKeyDGZDWYXBOGGVHA-VLIAUNLRSA-N
MW361.39 g/mol
LogP3.96
Rot. Bonds5

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 Nametrans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate
PubChem CID144726971
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Nametrans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(c2cccc(F)c2C)CC[C@@H](COc2cncc(F)c2)C1
InChIInChI=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
InChIKeyDGZDWYXBOGGVHA-VLIAUNLRSA-N
XLogP3.96
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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).