tert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate

C26H34ClFN2O4 — CID 69242612

IUPACtert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)c1cc(Cl)ccc1C[C@@H](O)[C@@H](Cc1ccccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H34ClFN2O4/c1-25(2,3)30-23(32)19-15-18(27)12-11-16(19)14-22(31)21(29-24(33)34-26(4,5)6)13-17-9-7-8-10-20(17)28/h7-12,15,21-22,31H,13-14H2,1-6H3,(H,29,33)(H,30,32)/t21-,22-/m1/s1
InChIKeyQONDEKXTSAJONP-FGZHOGPDSA-N
MW493.02 g/mol
LogP5.05
Rot. Bonds7

About tert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate

tert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate (PubChem CID 69242612) has the molecular formula C26H34ClFN2O4 and a molecular weight of 493.02 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
PubChem CID69242612
Molecular FormulaC26H34ClFN2O4
Molecular Weight493.02 g/mol
Exact Mass492.22
IUPAC Nametert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)NC(=O)c1cc(Cl)ccc1C[C@@H](O)[C@@H](Cc1ccccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H34ClFN2O4/c1-25(2,3)30-23(32)19-15-18(27)12-11-16(19)14-22(31)21(29-24(33)34-26(4,5)6)13-17-9-7-8-10-20(17)28/h7-12,15,21-22,31H,13-14H2,1-6H3,(H,29,33)(H,30,32)/t21-,22-/m1/s1
InChIKeyQONDEKXTSAJONP-FGZHOGPDSA-N
XLogP5.05
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.02
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-5-methylbenzamide
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tert-butyl N-[1-[3-(tert-butylcarbamoyl)-2-pyridinyl]-4-(5-chloro-2-fluorophenyl)-2-oxobutyl]carbamate
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tert-butyl N-[1-(2-fluorophenyl)-3-oxopropan-2-yl]carbamate
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2-[3-amino-4-(2-fluorophenyl)-2-hydroxybutyl]-N-tert-butyl-6-chlorobenzamide
CID 73230510
tert-butyl N-[(3R)-3-[2-(tert-butylcarbamoyl)-4-methylphenyl]-4-(2-fluorophenyl)-2-oxobutyl]carbamate
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tert-butyl N-[(2S)-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-naphthalen-1-ylsulfanyl-1-oxopropan-2-yl]carbamate
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tert-butyl N-[1-chlorosulfonyl-3-(2-fluorophenyl)propan-2-yl]carbamate
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tert-butyl N-[(2R,3R)-1-(2,5-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutan-2-yl]carbamate
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tert-butyl N-[(2R)-1-[4-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
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tert-butyl N-[1-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl-methylamino]-4-oxobutan-2-yl]carbamate
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tert-butyl N-[(2S,3S)-1-[4-chloro-2-(2-methylpropanoyl)anilino]-3-methyl-1-oxopentan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate (CID 69242612) is tert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate is CC(C)(C)NC(=O)c1cc(Cl)ccc1C[C@@H](O)[C@@H](Cc1ccccc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate?
The InChIKey is QONDEKXTSAJONP-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H34ClFN2O4/c1-25(2,3)30-23(32)19-15-18(27)12-11-16(19)14-22(31)21(29-24(33)34-26(4,5)6)13-17-9-7-8-10-20(17)28/h7-12,15,21-22,31H,13-14H2,1-6H3,(H,29,33)(H,30,32)/t21-,22-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate has a molecular weight of 493.02 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-4-[2-(tert-butylcarbamoyl)-4-chlorophenyl]-1-(2-fluorophenyl)-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 69242612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).