tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate

C16H23BrClNO3 — CID 67286977

IUPACtert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](C)(CO)CCc1ccc(Br)cc1Cl
InChIInChI=1S/C16H23BrClNO3/c1-15(2,3)22-14(21)19-16(4,10-20)8-7-11-5-6-12(17)9-13(11)18/h5-6,9,20H,7-8,10H2,1-4H3,(H,19,21)/t16-/m0/s1
InChIKeyYJHQXYAISHPJGU-INIZCTEOSA-N
MW392.72 g/mol
LogP4.31
Rot. Bonds5

About tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate (PubChem CID 67286977) has the molecular formula C16H23BrClNO3 and a molecular weight of 392.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
PubChem CID67286977
Molecular FormulaC16H23BrClNO3
Molecular Weight392.72 g/mol
Exact Mass391.05
IUPAC Nametert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](C)(CO)CCc1ccc(Br)cc1Cl
InChIInChI=1S/C16H23BrClNO3/c1-15(2,3)22-14(21)19-16(4,10-20)8-7-11-5-6-12(17)9-13(11)18/h5-6,9,20H,7-8,10H2,1-4H3,(H,19,21)/t16-/m0/s1
InChIKeyYJHQXYAISHPJGU-INIZCTEOSA-N
XLogP4.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.72
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate (CID 67286977) is tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@](C)(CO)CCc1ccc(Br)cc1Cl.
What is the InChIKey of tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate?
The InChIKey is YJHQXYAISHPJGU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23BrClNO3/c1-15(2,3)22-14(21)19-16(4,10-20)8-7-11-5-6-12(17)9-13(11)18/h5-6,9,20H,7-8,10H2,1-4H3,(H,19,21)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate has a molecular weight of 392.72 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 67286977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).