trans-methyl (1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate

C20H20FNO3 — CID 58681300

IUPACtrans-methyl (1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(N)c(F)c2)cc1
InChIInChI=1S/C20H20FNO3/c1-25-20(24)16-4-2-3-15(16)19(23)13-7-5-12(6-8-13)14-9-10-18(22)17(21)11-14/h5-11,15-16H,2-4,22H2,1H3/t15-,16-/m1/s1
InChIKeyOZCFHHBJOFHTGR-HZPDHXFCSA-N
MW341.38 g/mol
LogP3.85
Rot. Bonds4

About trans-methyl (1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate

trans-methyl (1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate (PubChem CID 58681300) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate
PubChem CID58681300
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Nametrans-methyl (1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(N)c(F)c2)cc1
InChIInChI=1S/C20H20FNO3/c1-25-20(24)16-4-2-3-15(16)19(23)13-7-5-12(6-8-13)14-9-10-18(22)17(21)11-14/h5-11,15-16H,2-4,22H2,1H3/t15-,16-/m1/s1
InChIKeyOZCFHHBJOFHTGR-HZPDHXFCSA-N
XLogP3.85
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate (CID 58681300) is trans-methyl (1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(N)c(F)c2)cc1.
What is the InChIKey of trans-methyl (1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate?
The InChIKey is OZCFHHBJOFHTGR-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-25-20(24)16-4-2-3-15(16)19(23)13-7-5-12(6-8-13)14-9-10-18(22)17(21)11-14/h5-11,15-16H,2-4,22H2,1H3/t15-,16-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate?
trans-methyl (1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate has a molecular weight of 341.38 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 58681300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).