tert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate

C20H21F2NO3 — CID 102259432

IUPACtert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C20H21F2NO3/c1-19(2,3)26-18(25)23-16(14-10-6-4-7-11-14)20(21,22)17(24)15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyAPKYHTALSAOEPW-INIZCTEOSA-N
MW361.39 g/mol
LogP4.77
Rot. Bonds5

About tert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate

tert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate (PubChem CID 102259432) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate
PubChem CID102259432
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Nametert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C20H21F2NO3/c1-19(2,3)26-18(25)23-16(14-10-6-4-7-11-14)20(21,22)17(24)15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyAPKYHTALSAOEPW-INIZCTEOSA-N
XLogP4.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-benzoyl-N-butan-2-ylbenzamide
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N-[1-(4-fluorophenyl)ethyl]-4-oxo-4-phenylbutanamide
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N-[1-(4-ethylphenyl)ethyl]-4-fluorobenzamide
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2-[(Tert-butylamino)(phenyl)methyl]-1-phenylprop-2-en-1-one
CID 268761
N-(heptan-2-yl)-4-(2,2,2-trifluoroacetyl)benzamide
CID 44438410
N-(4-methylpentan-2-yl)-4-(2,2,2-trifluoroacetyl)benzamide
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N-(2-methylcyclohexyl)-4-(2,2,2-trifluoroacetyl)benzamide
CID 44438416

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate (CID 102259432) is tert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)C(F)(F)C(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate?
The InChIKey is APKYHTALSAOEPW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-19(2,3)26-18(25)23-16(14-10-6-4-7-11-14)20(21,22)17(24)15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,23,25)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate?
tert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate has a molecular weight of 361.39 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2,2-difluoro-3-oxo-1,3-diphenylpropyl]carbamate is sourced from PubChem (CID 102259432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).