[(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid

C12H12BrN3O2 — CID 142696255

IUPAC[(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)c1ncc(Br)[nH]1
InChIInChI=1S/C12H12BrN3O2/c13-10-7-14-11(16-10)9(15-12(17)18)6-8-4-2-1-3-5-8/h1-5,7,9,15H,6H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyMSJMKSSDOABSBS-VIFPVBQESA-N
MW310.15 g/mol
LogP2.72
Rot. Bonds4

About [(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid

[(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid (PubChem CID 142696255) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is [(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid
PubChem CID142696255
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name[(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccccc1)c1ncc(Br)[nH]1
InChIInChI=1S/C12H12BrN3O2/c13-10-7-14-11(16-10)9(15-12(17)18)6-8-4-2-1-3-5-8/h1-5,7,9,15H,6H2,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyMSJMKSSDOABSBS-VIFPVBQESA-N
XLogP2.72
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 77201552
[2-phenyl-1-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethyl]carbamic acid
CID 66706223
[1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid
CID 68893984
3-(5-bromo-1H-imidazol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 116834225
N-[(1S)-1-(5-chloro-1H-imidazol-2-yl)-2-phenylethyl]-3-thiophen-3-ylpropanamide
CID 141175815
4-carbamimidoyl-N-[2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzamide
CID 66675175
N-[1-(1H-imidazol-2-yl)-2-phenylethyl]-2,2-diphenylacetamide
CID 10452448
tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate
CID 71580563
N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]benzamide
CID 25216176
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-bromophenyl)acetamide
CID 4877413
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-6-methylpyridine-3-carboxamide
CID 46563495
[1-(3-chloro-6-oxo-1H-pyridazin-5-yl)-2-phenylethyl]carbamic acid
CID 123666697

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid?
The IUPAC name of [(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid (CID 142696255) is [(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid?
The canonical SMILES for [(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid is O=C(O)N[C@@H](Cc1ccccc1)c1ncc(Br)[nH]1.
What is the InChIKey of [(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid?
The InChIKey is MSJMKSSDOABSBS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H12BrN3O2/c13-10-7-14-11(16-10)9(15-12(17)18)6-8-4-2-1-3-5-8/h1-5,7,9,15H,6H2,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of [(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid?
[(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid has a molecular weight of 310.15 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid is sourced from PubChem (CID 142696255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).