tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate

C22H26FNO3 — CID 134954977

IUPACtert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)C(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C22H26FNO3/c1-21(2,3)27-20(26)24-18(15-11-13-17(23)14-12-15)22(4,5)19(25)16-9-7-6-8-10-16/h6-14,18H,1-5H3,(H,24,26)/t18-/m0/s1
InChIKeyJSOSQRPFIMANAD-SFHVURJKSA-N
MW371.45 g/mol
LogP5.30
Rot. Bonds5

About tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate

tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate (PubChem CID 134954977) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate
PubChem CID134954977
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Nametert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)C(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C22H26FNO3/c1-21(2,3)27-20(26)24-18(15-11-13-17(23)14-12-15)22(4,5)19(25)16-9-7-6-8-10-16/h6-14,18H,1-5H3,(H,24,26)/t18-/m0/s1
InChIKeyJSOSQRPFIMANAD-SFHVURJKSA-N
XLogP5.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.45
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate with MolForge

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Related Compounds

(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
ethyl (2R,3S)-2-fluoro-2-(4-fluorobenzoyl)-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135063819
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
(2,3,4,5,6-pentafluorophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylpropanoate
CID 101461044
(3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid
CID 125457634
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414
dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102476683
ethyl (2S,3S)-2-benzoyl-2-chloro-3-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134942568
tert-butyl N-(2-fluoro-3-oxo-1,3-diphenylpropyl)carbamate
CID 135034070
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11266852
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate (CID 134954977) is tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccc(F)cc1)C(C)(C)C(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate?
The InChIKey is JSOSQRPFIMANAD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-21(2,3)27-20(26)24-18(15-11-13-17(23)14-12-15)22(4,5)19(25)16-9-7-6-8-10-16/h6-14,18H,1-5H3,(H,24,26)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate?
tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate has a molecular weight of 371.45 g/mol, XLogP of 5.30, 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)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate is sourced from PubChem (CID 134954977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).