ethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate

C18H26FNO2 — CID 174680534

IUPACethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate
SMILESCCOC(=O)C(C)C(F)N(Cc1ccccc1)C1CCCC1
InChIInChI=1S/C18H26FNO2/c1-3-22-18(21)14(2)17(19)20(16-11-7-8-12-16)13-15-9-5-4-6-10-15/h4-6,9-10,14,16-17H,3,7-8,11-13H2,1-2H3
InChIKeyIHGQGYCZXFWZLX-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.93
Rot. Bonds7

About ethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate

ethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate (PubChem CID 174680534) has the molecular formula C18H26FNO2 and a molecular weight of 307.41 g/mol. Its IUPAC name is ethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate
PubChem CID174680534
Molecular FormulaC18H26FNO2
Molecular Weight307.41 g/mol
Exact Mass307.19
IUPAC Nameethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate
SMILESCCOC(=O)C(C)C(F)N(Cc1ccccc1)C1CCCC1
InChIInChI=1S/C18H26FNO2/c1-3-22-18(21)14(2)17(19)20(16-11-7-8-12-16)13-15-9-5-4-6-10-15/h4-6,9-10,14,16-17H,3,7-8,11-13H2,1-2H3
InChIKeyIHGQGYCZXFWZLX-UHFFFAOYSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate?
The IUPAC name of ethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate (CID 174680534) is ethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate?
The canonical SMILES for ethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate is CCOC(=O)C(C)C(F)N(Cc1ccccc1)C1CCCC1.
What is the InChIKey of ethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate?
The InChIKey is IHGQGYCZXFWZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO2/c1-3-22-18(21)14(2)17(19)20(16-11-7-8-12-16)13-15-9-5-4-6-10-15/h4-6,9-10,14,16-17H,3,7-8,11-13H2,1-2H3.
What are the key properties of ethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate?
ethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate has a molecular weight of 307.41 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl(cyclopentyl)amino]-3-fluoro-2-methylpropanoate is sourced from PubChem (CID 174680534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).