[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C23H26FNO4 — CID 4538959

IUPAC[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)C2(c3cccc(F)c3)CCCC2)cc1
InChIInChI=1S/C23H26FNO4/c1-16(21(26)25-15-17-8-10-20(28-2)11-9-17)29-22(27)23(12-3-4-13-23)18-6-5-7-19(24)14-18/h5-11,14,16H,3-4,12-13,15H2,1-2H3,(H,25,26)
InChIKeyGXALUBJIISHCLS-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.89
Rot. Bonds7

About [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 4538959) has the molecular formula C23H26FNO4 and a molecular weight of 399.46 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID4538959
Molecular FormulaC23H26FNO4
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)C2(c3cccc(F)c3)CCCC2)cc1
InChIInChI=1S/C23H26FNO4/c1-16(21(26)25-15-17-8-10-20(28-2)11-9-17)29-22(27)23(12-3-4-13-23)18-6-5-7-19(24)14-18/h5-11,14,16H,3-4,12-13,15H2,1-2H3,(H,25,26)
InChIKeyGXALUBJIISHCLS-UHFFFAOYSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 31935022
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661449
[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 8574749
(2R)-2-(3-fluorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 7834533
[(2S)-1-anilino-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 40651443
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526166
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)cyclopentane-1-carboxamide
CID 55595601
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661448
1-(3-fluorophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 39966851
1-(3-fluorophenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]cyclopentane-1-carboxamide
CID 55962305
N-[1-(2,5-dimethoxyphenyl)ethyl]-1-(3-fluorophenyl)cyclopentane-1-carboxamide
CID 18198508
1-(3-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]cyclopentane-1-carboxamide
CID 56524254

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 4538959) is [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is COc1ccc(CNC(=O)C(C)OC(=O)C2(c3cccc(F)c3)CCCC2)cc1.
What is the InChIKey of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is GXALUBJIISHCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO4/c1-16(21(26)25-15-17-8-10-20(28-2)11-9-17)29-22(27)23(12-3-4-13-23)18-6-5-7-19(24)14-18/h5-11,14,16H,3-4,12-13,15H2,1-2H3,(H,25,26).
What are the key properties of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 399.46 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 4538959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).