tert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate

C16H20Cl2FNO3 — CID 163240886

IUPACtert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCCC(=O)NCc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C16H20Cl2FNO3/c1-16(2,3)23-13(22)6-4-5-12(21)20-9-10-7-8-11(17)14(18)15(10)19/h7-8H,4-6,9H2,1-3H3,(H,20,21)
InChIKeyIDTWTBZZXMUESC-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.26
Rot. Bonds6

About tert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate

tert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate (PubChem CID 163240886) has the molecular formula C16H20Cl2FNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is tert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate
PubChem CID163240886
Molecular FormulaC16H20Cl2FNO3
Molecular Weight364.24 g/mol
Exact Mass363.08
IUPAC Nametert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCCC(=O)NCc1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C16H20Cl2FNO3/c1-16(2,3)23-13(22)6-4-5-12(21)20-9-10-7-8-11(17)14(18)15(10)19/h7-8H,4-6,9H2,1-3H3,(H,20,21)
InChIKeyIDTWTBZZXMUESC-UHFFFAOYSA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(ethylamino)-5-oxopentanoate
CID 145414661
N-[(3-chloro-2-fluorophenyl)methyl]pentanamide
CID 156569845
ditert-butyl pentanedioate
CID 3016405
tert-butyl N-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]carbamate
CID 90019676
tert-butyl 3-(3,4-dichloroanilino)propanoate
CID 66783246
tert-butyl 4-[(3-ethyl-2-pyridinyl)methylamino]-4-oxobutanoate
CID 106707645
tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate
CID 170857454
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
CID 172541501
tert-butyl 4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-4-oxobutanoate
CID 106707672
tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate
CID 106706994
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 83410744

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate?
The IUPAC name of tert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate (CID 163240886) is tert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate is CC(C)(C)OC(=O)CCCC(=O)NCc1ccc(Cl)c(Cl)c1F.
What is the InChIKey of tert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate?
The InChIKey is IDTWTBZZXMUESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2FNO3/c1-16(2,3)23-13(22)6-4-5-12(21)20-9-10-7-8-11(17)14(18)15(10)19/h7-8H,4-6,9H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate?
tert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate has a molecular weight of 364.24 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3,4-dichloro-2-fluorophenyl)methylamino]-5-oxopentanoate is sourced from PubChem (CID 163240886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).