[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate

C16H21F2NO3 — CID 172551243

IUPAC[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate
SMILESC[C@@H](CCC(=O)c1ccc(F)c(F)c1)OC(=O)NC(C)(C)C
InChIInChI=1S/C16H21F2NO3/c1-10(22-15(21)19-16(2,3)4)5-8-14(20)11-6-7-12(17)13(18)9-11/h6-7,9-10H,5,8H2,1-4H3,(H,19,21)/t10-/m0/s1
InChIKeyGEYLKNYRUDNBGJ-JTQLQIEISA-N
MW313.34 g/mol
LogP3.84
Rot. Bonds5

About [(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate

[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate (PubChem CID 172551243) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is [(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate
PubChem CID172551243
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate
SMILESC[C@@H](CCC(=O)c1ccc(F)c(F)c1)OC(=O)NC(C)(C)C
InChIInChI=1S/C16H21F2NO3/c1-10(22-15(21)19-16(2,3)4)5-8-14(20)11-6-7-12(17)13(18)9-11/h6-7,9-10H,5,8H2,1-4H3,(H,19,21)/t10-/m0/s1
InChIKeyGEYLKNYRUDNBGJ-JTQLQIEISA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225
pentan-2-yl 3,4-difluorobenzoate
CID 91716937
[(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate
CID 175019847
N-(1-amino-2,4-dimethylpentan-2-yl)-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 119598529
[5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid
CID 141172686
2-butan-2-yloxy-1-(3,4-difluorophenyl)ethanone
CID 60904694
N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 112511074
methyl 3-(3,4-difluorophenyl)-3-oxopropanoate
CID 79023808
1-(3,4-difluorophenyl)-4-methoxybutan-1-one
CID 62622615
4-amino-1-(3,4-difluorophenyl)butan-1-one
CID 82341709
1-(3,4-difluorophenyl)-4-hydroxybutan-1-one
CID 82112355
1-(3,4-difluorophenyl)heptan-1-one
CID 62622808

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate (CID 172551243) is [(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate is C[C@@H](CCC(=O)c1ccc(F)c(F)c1)OC(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate?
The InChIKey is GEYLKNYRUDNBGJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-10(22-15(21)19-16(2,3)4)5-8-14(20)11-6-7-12(17)13(18)9-11/h6-7,9-10H,5,8H2,1-4H3,(H,19,21)/t10-/m0/s1.
What are the key properties of [(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate?
[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate has a molecular weight of 313.34 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 172551243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).