tert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate

C17H26BrFN2O3S — CID 118054649

IUPACtert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](N[S@@](=O)C(C)(C)C)c1cc(F)cc(Br)c1
InChIInChI=1S/C17H26BrFN2O3S/c1-16(2,3)24-15(22)20-10-14(21-25(23)17(4,5)6)11-7-12(18)9-13(19)8-11/h7-9,14,21H,10H2,1-6H3,(H,20,22)/t14-,25+/m1/s1
InChIKeyQPZJRFWSXCCNIR-PWECECGKSA-N
MW437.38 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate

tert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate (PubChem CID 118054649) has the molecular formula C17H26BrFN2O3S and a molecular weight of 437.38 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate
PubChem CID118054649
Molecular FormulaC17H26BrFN2O3S
Molecular Weight437.38 g/mol
Exact Mass436.08
IUPAC Nametert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](N[S@@](=O)C(C)(C)C)c1cc(F)cc(Br)c1
InChIInChI=1S/C17H26BrFN2O3S/c1-16(2,3)24-15(22)20-10-14(21-25(23)17(4,5)6)11-7-12(18)9-13(19)8-11/h7-9,14,21H,10H2,1-6H3,(H,20,22)/t14-,25+/m1/s1
InChIKeyQPZJRFWSXCCNIR-PWECECGKSA-N
XLogP4.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate with MolForge

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Related Compounds

[2-Amino-2-(3-bromo-phenyl)-ethyl]-carbamic acid tert-butyl ester
CID 71628811
tert-butyl N-(3-amino-3-(3-bromophenyl)propyl)carbamate
CID 117531902
tert-Butyl (2-amino-2-(2-bromophenyl)ethyl)carbamate
CID 16244617
1,1-Dimethylethyl N-(2-amino-2-(4-bromophenyl)ethyl)carbamate
CID 16244627
tert-butyl N-[2-(2-bromophenyl)-2-(methylamino)ethyl]carbamate
CID 116861286
tert-butyl N-[2-amino-1-(2-bromophenyl)ethyl]carbamate
CID 117531908
tert-butyl N-[2-amino-3-(3-bromophenyl)propyl]carbamate
CID 139023996
tert-butyl N-[2-amino-1-(3-bromo-5-fluorophenyl)ethyl]carbamate
CID 146081152
tert-butyl N-[2-amino-2-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 165795077
tert-butyl N-[2-amino-2-(3-bromo-4-methylphenyl)ethyl]carbamate
CID 165797917
tert-butyl N-[2-(3-bromo-2-fluorophenyl)-2-(methylamino)ethyl]carbamate
CID 170911507
(S)-N-Boc-1-(3-bromophenyl)ethylamine
CID 56971804

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate (CID 118054649) is tert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](N[S@@](=O)C(C)(C)C)c1cc(F)cc(Br)c1.
What is the InChIKey of tert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate?
The InChIKey is QPZJRFWSXCCNIR-PWECECGKSA-N. The full InChI is InChI=1S/C17H26BrFN2O3S/c1-16(2,3)24-15(22)20-10-14(21-25(23)17(4,5)6)11-7-12(18)9-13(19)8-11/h7-9,14,21H,10H2,1-6H3,(H,20,22)/t14-,25+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate?
tert-butyl N-[(2S)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate has a molecular weight of 437.38 g/mol, XLogP of 4.21, 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)-2-(3-bromo-5-fluorophenyl)-2-[[(S)-tert-butylsulfinyl]amino]ethyl]carbamate is sourced from PubChem (CID 118054649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).