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

C16H21F2NO3 — CID 146634225

IUPACtert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
SMILESC[C@@H](CCC(=O)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21F2NO3/c1-10(19-15(21)22-16(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
InChIKeyHRHUGGDGZPBJST-JTQLQIEISA-N
MW313.34 g/mol
LogP3.84
Rot. Bonds5

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

tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate (PubChem CID 146634225) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
PubChem CID146634225
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Nametert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
SMILESC[C@@H](CCC(=O)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21F2NO3/c1-10(19-15(21)22-16(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
InChIKeyHRHUGGDGZPBJST-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

[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl] N-tert-butylcarbamate
CID 172551243
5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 69069316
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
CID 67372607
N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 112511074
tert-butyl N-[1-(3-amino-4-fluorophenyl)propan-2-yl]carbamate
CID 84712221
[5-(3,4-difluorophenyl)-1-ethoxy-1,5-dioxopentan-2-yl]carbamic acid
CID 141172686
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777
tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855079
tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 23080607
tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate
CID 166775930
tert-butyl N-[(2S)-5-oxooctan-2-yl]carbamate
CID 138481067

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate (CID 146634225) is tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate is C[C@@H](CCC(=O)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate?
The InChIKey is HRHUGGDGZPBJST-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-10(19-15(21)22-16(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 tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate 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 tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 146634225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).