tert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate

C27H35FN2O4 — CID 69109092

IUPACtert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate
SMILESCc1ccc([C@@H](Cc2ccccc2F)C(=O)CNC(=O)OC(C)(C)C)c(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H35FN2O4/c1-17-12-13-19(21(14-17)24(32)30-26(2,3)4)20(15-18-10-8-9-11-22(18)28)23(31)16-29-25(33)34-27(5,6)7/h8-14,20H,15-16H2,1-7H3,(H,29,33)(H,30,32)/t20-/m1/s1
InChIKeyBJBCEEKEZHLICE-HXUWFJFHSA-N
MW470.59 g/mol
LogP5.08
Rot. Bonds7

About tert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate

tert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate (PubChem CID 69109092) has the molecular formula C27H35FN2O4 and a molecular weight of 470.59 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate
PubChem CID69109092
Molecular FormulaC27H35FN2O4
Molecular Weight470.59 g/mol
Exact Mass470.26
IUPAC Nametert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate
SMILESCc1ccc([C@@H](Cc2ccccc2F)C(=O)CNC(=O)OC(C)(C)C)c(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C27H35FN2O4/c1-17-12-13-19(21(14-17)24(32)30-26(2,3)4)20(15-18-10-8-9-11-22(18)28)23(31)16-29-25(33)34-27(5,6)7/h8-14,20H,15-16H2,1-7H3,(H,29,33)(H,30,32)/t20-/m1/s1
InChIKeyBJBCEEKEZHLICE-HXUWFJFHSA-N
XLogP5.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide
CID 69131710
tert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 69242612
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[2-[3-[[2-(2-fluorophenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918808
(2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7020831
2-(2,5-dimethylphenyl)-3-(2-fluorophenyl)propanoic acid
CID 82139843
tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 129047852
tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate
CID 166490305
tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 76826502
tert-butyl N-[1-amino-3-(2-fluoro-4-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 123308039
1-(2,5-dimethylphenyl)-2-(2-fluorophenyl)ethanone
CID 43337245
2-fluoro-N-[(2-fluorophenyl)methyl]-5-methylbenzamide
CID 62510380

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate (CID 69109092) is tert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate is Cc1ccc([C@@H](Cc2ccccc2F)C(=O)CNC(=O)OC(C)(C)C)c(C(=O)NC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate?
The InChIKey is BJBCEEKEZHLICE-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35FN2O4/c1-17-12-13-19(21(14-17)24(32)30-26(2,3)4)20(15-18-10-8-9-11-22(18)28)23(31)16-29-25(33)34-27(5,6)7/h8-14,20H,15-16H2,1-7H3,(H,29,33)(H,30,32)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate?
tert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate has a molecular weight of 470.59 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate is sourced from PubChem (CID 69109092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).