trans-methyl (1R,2R)-2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate

C17H16FNO3S — CID 69242645

IUPACtrans-methyl (1R,2R)-2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]1C(=O)c1ccc(-c2ccc(N)c(F)c2)s1
InChIInChI=1S/C17H16FNO3S/c1-22-17(21)11-4-3-10(11)16(20)15-7-6-14(23-15)9-2-5-13(19)12(18)8-9/h2,5-8,10-11H,3-4,19H2,1H3/t10-,11-/m1/s1
InChIKeyZMCXXCYEOWVZDT-GHMZBOCLSA-N
MW333.38 g/mol
LogP3.52
Rot. Bonds4

About trans-methyl (1R,2R)-2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate

trans-methyl (1R,2R)-2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate (PubChem CID 69242645) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate
PubChem CID69242645
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Nametrans-methyl (1R,2R)-2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]1C(=O)c1ccc(-c2ccc(N)c(F)c2)s1
InChIInChI=1S/C17H16FNO3S/c1-22-17(21)11-4-3-10(11)16(20)15-7-6-14(23-15)9-2-5-13(19)12(18)8-9/h2,5-8,10-11H,3-4,19H2,1H3/t10-,11-/m1/s1
InChIKeyZMCXXCYEOWVZDT-GHMZBOCLSA-N
XLogP3.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate (CID 69242645) is trans-methyl (1R,2R)-2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate is COC(=O)[C@@H]1CC[C@H]1C(=O)c1ccc(-c2ccc(N)c(F)c2)s1.
What is the InChIKey of trans-methyl (1R,2R)-2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate?
The InChIKey is ZMCXXCYEOWVZDT-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-22-17(21)11-4-3-10(11)16(20)15-7-6-14(23-15)9-2-5-13(19)12(18)8-9/h2,5-8,10-11H,3-4,19H2,1H3/t10-,11-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate?
trans-methyl (1R,2R)-2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[5-(4-amino-3-fluorophenyl)thiophene-2-carbonyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 69242645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).