1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone

C23H34FN3O2 — CID 143531863

IUPAC1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone
SMILESC/C(=N\OCCCc1ccccc1)[C@H]1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C)C1
InChIInChI=1S/C23H34FN3O2/c1-17-13-21(24)16-27(17)23(28)15-25-22-11-10-20(14-22)18(2)26-29-12-6-9-19-7-4-3-5-8-19/h3-5,7-8,17,20-22,25H,6,9-16H2,1-2H3/b26-18+/t17-,20+,21+,22-/m1/s1
InChIKeyARXXYTOPWNPSDB-USMOOEMOSA-N
MW403.54 g/mol
LogP3.73
Rot. Bonds9

About 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone

1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone (PubChem CID 143531863) has the molecular formula C23H34FN3O2 and a molecular weight of 403.54 g/mol. Its IUPAC name is 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone
PubChem CID143531863
Molecular FormulaC23H34FN3O2
Molecular Weight403.54 g/mol
Exact Mass403.26
IUPAC Name1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone
SMILESC/C(=N\OCCCc1ccccc1)[C@H]1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C)C1
InChIInChI=1S/C23H34FN3O2/c1-17-13-21(24)16-27(17)23(28)15-25-22-11-10-20(14-22)18(2)26-29-12-6-9-19-7-4-3-5-8-19/h3-5,7-8,17,20-22,25H,6,9-16H2,1-2H3/b26-18+/t17-,20+,21+,22-/m1/s1
InChIKeyARXXYTOPWNPSDB-USMOOEMOSA-N
XLogP3.73
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 43748734
4-(5-phenylpentylamino)cyclohexane-1-carboxylic acid
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4-(4-phenylbutylamino)cyclohexane-1-carboxamide
CID 114333233
2-(cyclopropylamino)-N-methyl-N-(3-phenylpropyl)acetamide
CID 54924181
(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate
CID 63034786
methyl (1S)-3-(benzylamino)cyclopentane-1-carboxylate
CID 54515313
methyl 3-(benzylamino)cyclopentane-1-carboxylate
CID 67382791
cis-(1S,3R)-3-[[2-(2-phenylethoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676768
6-methyl-1-(2-methyl-5-phenylpentanoyl)piperidine-3-carboxylic acid
CID 122112872
4-(3-phenylpropylamino)cyclohexan-1-one
CID 15290860

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone?
The IUPAC name of 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone (CID 143531863) is 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone.
What is the SMILES notation for 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone?
The canonical SMILES for 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone is C/C(=N\OCCCc1ccccc1)[C@H]1CC[C@@H](NCC(=O)N2C[C@@H](F)C[C@H]2C)C1.
What is the InChIKey of 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone?
The InChIKey is ARXXYTOPWNPSDB-USMOOEMOSA-N. The full InChI is InChI=1S/C23H34FN3O2/c1-17-13-21(24)16-27(17)23(28)15-25-22-11-10-20(14-22)18(2)26-29-12-6-9-19-7-4-3-5-8-19/h3-5,7-8,17,20-22,25H,6,9-16H2,1-2H3/b26-18+/t17-,20+,21+,22-/m1/s1.
What are the key properties of 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone?
1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone has a molecular weight of 403.54 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-[(E)-C-methyl-N-(3-phenylpropoxy)carbonimidoyl]cyclopentyl]amino]ethanone is sourced from PubChem (CID 143531863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).