tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamate;2-methyl-1H-imidazole

C34H47BrN6O4 — CID 159100991

IUPACtert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamate;2-methyl-1H-imidazole
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1.Cc1ncc[nH]1.Cc1nccn1-c1ccc([C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23N3O2.C13H18BrNO2.C4H6N2/c1-12(19-16(21)22-17(3,4)5)14-6-8-15(9-7-14)20-11-10-18-13(20)2;1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4;1-4-5-2-3-6-4/h6-12H,1-5H3,(H,19,21);5-9H,1-4H3,(H,15,16);2-3H,1H3,(H,5,6)/t12-;9-;/m00./s1
InChIKeyKDGWSBNZHAFSFW-JDMLHMMVSA-N
MW683.69 g/mol
LogP8.52
Rot. Bonds5

About tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamate;2-methyl-1H-imidazole

tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamate;2-methyl-1H-imidazole (PubChem CID 159100991) has the molecular formula C34H47BrN6O4 and a molecular weight of 683.69 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamate;2-methyl-1H-imidazole.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamate;2-methyl-1H-imidazole
PubChem CID159100991
Molecular FormulaC34H47BrN6O4
Molecular Weight683.69 g/mol
Exact Mass682.28
IUPAC Nametert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamate;2-methyl-1H-imidazole
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1.Cc1ncc[nH]1.Cc1nccn1-c1ccc([C@H](C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23N3O2.C13H18BrNO2.C4H6N2/c1-12(19-16(21)22-17(3,4)5)14-6-8-15(9-7-14)20-11-10-18-13(20)2;1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4;1-4-5-2-3-6-4/h6-12H,1-5H3,(H,19,21);5-9H,1-4H3,(H,15,16);2-3H,1H3,(H,5,6)/t12-;9-;/m00./s1
InChIKeyKDGWSBNZHAFSFW-JDMLHMMVSA-N
XLogP8.52
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.69
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamate;2-methyl-1H-imidazole?
The IUPAC name of tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamate;2-methyl-1H-imidazole (CID 159100991) is tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamate;2-methyl-1H-imidazole.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamate;2-methyl-1H-imidazole?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamate;2-methyl-1H-imidazole is C[C@H](NC(=O)OC(C)(C)C)c1ccc(Br)cc1.Cc1ncc[nH]1.Cc1nccn1-c1ccc([C@H](C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamate;2-methyl-1H-imidazole?
The InChIKey is KDGWSBNZHAFSFW-JDMLHMMVSA-N. The full InChI is InChI=1S/C17H23N3O2.C13H18BrNO2.C4H6N2/c1-12(19-16(21)22-17(3,4)5)14-6-8-15(9-7-14)20-11-10-18-13(20)2;1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4;1-4-5-2-3-6-4/h6-12H,1-5H3,(H,19,21);5-9H,1-4H3,(H,15,16);2-3H,1H3,(H,5,6)/t12-;9-;/m00./s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamate;2-methyl-1H-imidazole?
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamate;2-methyl-1H-imidazole has a molecular weight of 683.69 g/mol, XLogP of 8.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamate;2-methyl-1H-imidazole is sourced from PubChem (CID 159100991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).