ethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate

C21H22FNO4 — CID 71053000

IUPACethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate
SMILESCCOC(=O)N(Cc1ccccc1)C(=O)CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO4/c1-2-27-21(26)23(15-16-7-4-3-5-8-16)20(25)10-6-9-19(24)17-11-13-18(22)14-12-17/h3-5,7-8,11-14H,2,6,9-10,15H2,1H3
InChIKeyBEEUMKVJRMFUKQ-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.36
Rot. Bonds8

About ethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate

ethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate (PubChem CID 71053000) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is ethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate.

Molecular Properties

Compound Nameethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate
PubChem CID71053000
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Nameethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate
SMILESCCOC(=O)N(Cc1ccccc1)C(=O)CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO4/c1-2-27-21(26)23(15-16-7-4-3-5-8-16)20(25)10-6-9-19(24)17-11-13-18(22)14-12-17/h3-5,7-8,11-14H,2,6,9-10,15H2,1H3
InChIKeyBEEUMKVJRMFUKQ-UHFFFAOYSA-N
XLogP4.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate?
The IUPAC name of ethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate (CID 71053000) is ethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate.
What is the SMILES notation for ethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate?
The canonical SMILES for ethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate is CCOC(=O)N(Cc1ccccc1)C(=O)CCCC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate?
The InChIKey is BEEUMKVJRMFUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-2-27-21(26)23(15-16-7-4-3-5-8-16)20(25)10-6-9-19(24)17-11-13-18(22)14-12-17/h3-5,7-8,11-14H,2,6,9-10,15H2,1H3.
What are the key properties of ethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate?
ethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate has a molecular weight of 371.41 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate is sourced from PubChem (CID 71053000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).