tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate

C16H21ClFNO3 — CID 68756949

IUPACtert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(21)19-9-5-4-6-14(20)11-7-8-12(17)13(18)10-11/h7-8,10H,4-6,9H2,1-3H3,(H,19,21)
InChIKeyNWRGTVUZEDGRMR-UHFFFAOYSA-N
MW329.80 g/mol
LogP4.36
Rot. Bonds6

About tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate

tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate (PubChem CID 68756949) has the molecular formula C16H21ClFNO3 and a molecular weight of 329.80 g/mol. Its IUPAC name is tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate
PubChem CID68756949
Molecular FormulaC16H21ClFNO3
Molecular Weight329.80 g/mol
Exact Mass329.12
IUPAC Nametert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(21)19-9-5-4-6-14(20)11-7-8-12(17)13(18)10-11/h7-8,10H,4-6,9H2,1-3H3,(H,19,21)
InChIKeyNWRGTVUZEDGRMR-UHFFFAOYSA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[5-(6-methyl-3-pyridinyl)-5-oxopentyl]carbamate
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1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one
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tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
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tert-butyl N-[4-(6-amino-3-pyridinyl)-4-oxobutyl]carbamate
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methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate
CID 158487342
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CID 146634225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate (CID 68756949) is tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCCCC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate?
The InChIKey is NWRGTVUZEDGRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(21)19-9-5-4-6-14(20)11-7-8-12(17)13(18)10-11/h7-8,10H,4-6,9H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate?
tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate has a molecular weight of 329.80 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-chloro-3-fluorophenyl)-5-oxopentyl]carbamate is sourced from PubChem (CID 68756949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).