[(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate

C15H18BrNO3 — CID 101399928

IUPAC[(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate
SMILESCC(=O)N[C@H]1CCC[C@H](OC(=O)c2ccccc2)[C@@H]1Br
InChIInChI=1S/C15H18BrNO3/c1-10(18)17-12-8-5-9-13(14(12)16)20-15(19)11-6-3-2-4-7-11/h2-4,6-7,12-14H,5,8-9H2,1H3,(H,17,18)/t12-,13-,14+/m0/s1
InChIKeySHYPIKCLJAGGPF-MELADBBJSA-N
MW340.22 g/mol
LogP2.66
Rot. Bonds3

About [(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate

[(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate (PubChem CID 101399928) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is [(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate
PubChem CID101399928
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name[(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate
SMILESCC(=O)N[C@H]1CCC[C@H](OC(=O)c2ccccc2)[C@@H]1Br
InChIInChI=1S/C15H18BrNO3/c1-10(18)17-12-8-5-9-13(14(12)16)20-15(19)11-6-3-2-4-7-11/h2-4,6-7,12-14H,5,8-9H2,1H3,(H,17,18)/t12-,13-,14+/m0/s1
InChIKeySHYPIKCLJAGGPF-MELADBBJSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S)-2-bromocyclooctyl] benzoate
CID 135055560
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate
CID 169443181
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
CID 44722542
[(3R,4S,5R)-4,5-diacetyloxy-6-bromothian-3-yl] benzoate
CID 54067736
[(1S,5R,6S)-8-azabicyclo[3.2.1]octan-6-yl] benzoate
CID 10728231
[(1R,2R)-2-prop-2-enoxycyclopentyl] benzoate
CID 11334083
N-[(1R,2R)-2-bromocyclopentyl]benzamide
CID 135010678
[(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate
CID 132988601
[(1S,2S)-2-(2,6-dibromo-7-oxocyclohepta-1,3,5-trien-1-yl)oxycyclohexyl] benzoate
CID 101214025
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
8-tricyclo[5.2.1.02,6]decanyl benzoate
CID 4024084

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate?
The IUPAC name of [(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate (CID 101399928) is [(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate.
What is the SMILES notation for [(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate?
The canonical SMILES for [(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate is CC(=O)N[C@H]1CCC[C@H](OC(=O)c2ccccc2)[C@@H]1Br.
What is the InChIKey of [(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate?
The InChIKey is SHYPIKCLJAGGPF-MELADBBJSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-10(18)17-12-8-5-9-13(14(12)16)20-15(19)11-6-3-2-4-7-11/h2-4,6-7,12-14H,5,8-9H2,1H3,(H,17,18)/t12-,13-,14+/m0/s1.
What are the key properties of [(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate?
[(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate has a molecular weight of 340.22 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate is sourced from PubChem (CID 101399928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).