methyl (1S,2S,3R)-2-(4-fluorophenyl)-3-(4-methoxy-N-methylanilino)cyclopentane-1-carboxylate

C21H24FNO3 — CID 22885642

IUPACmethyl (1S,2S,3R)-2-(4-fluorophenyl)-3-(4-methoxy-N-methylanilino)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](N(C)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H24FNO3/c1-23(16-8-10-17(25-2)11-9-16)19-13-12-18(21(24)26-3)20(19)14-4-6-15(22)7-5-14/h4-11,18-20H,12-13H2,1-3H3/t18-,19+,20+/m0/s1
InChIKeyWHXWDGZTFHUPEF-XUVXKRRUSA-N
MW357.43 g/mol
LogP4.01
Rot. Bonds5

About methyl (1S,2S,3R)-2-(4-fluorophenyl)-3-(4-methoxy-N-methylanilino)cyclopentane-1-carboxylate

methyl (1S,2S,3R)-2-(4-fluorophenyl)-3-(4-methoxy-N-methylanilino)cyclopentane-1-carboxylate (PubChem CID 22885642) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl (1S,2S,3R)-2-(4-fluorophenyl)-3-(4-methoxy-N-methylanilino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R)-2-(4-fluorophenyl)-3-(4-methoxy-N-methylanilino)cyclopentane-1-carboxylate
PubChem CID22885642
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Namemethyl (1S,2S,3R)-2-(4-fluorophenyl)-3-(4-methoxy-N-methylanilino)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](N(C)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H24FNO3/c1-23(16-8-10-17(25-2)11-9-16)19-13-12-18(21(24)26-3)20(19)14-4-6-15(22)7-5-14/h4-11,18-20H,12-13H2,1-3H3/t18-,19+,20+/m0/s1
InChIKeyWHXWDGZTFHUPEF-XUVXKRRUSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R)-2-(4-fluorophenyl)-3-(4-methoxy-N-methylanilino)cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3R)-2-(4-fluorophenyl)-3-(4-methoxy-N-methylanilino)cyclopentane-1-carboxylate (CID 22885642) is methyl (1S,2S,3R)-2-(4-fluorophenyl)-3-(4-methoxy-N-methylanilino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R)-2-(4-fluorophenyl)-3-(4-methoxy-N-methylanilino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3R)-2-(4-fluorophenyl)-3-(4-methoxy-N-methylanilino)cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[C@@H](N(C)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (1S,2S,3R)-2-(4-fluorophenyl)-3-(4-methoxy-N-methylanilino)cyclopentane-1-carboxylate?
The InChIKey is WHXWDGZTFHUPEF-XUVXKRRUSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-23(16-8-10-17(25-2)11-9-16)19-13-12-18(21(24)26-3)20(19)14-4-6-15(22)7-5-14/h4-11,18-20H,12-13H2,1-3H3/t18-,19+,20+/m0/s1.
What are the key properties of methyl (1S,2S,3R)-2-(4-fluorophenyl)-3-(4-methoxy-N-methylanilino)cyclopentane-1-carboxylate?
methyl (1S,2S,3R)-2-(4-fluorophenyl)-3-(4-methoxy-N-methylanilino)cyclopentane-1-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R)-2-(4-fluorophenyl)-3-(4-methoxy-N-methylanilino)cyclopentane-1-carboxylate is sourced from PubChem (CID 22885642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).