(1S,2S,3R,4R)-3-(bromomethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C18H22BrNO2 — CID 102059332

IUPAC(1S,2S,3R,4R)-3-(bromomethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)[C@@H]1[C@H](CBr)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H22BrNO2/c19-10-16-13-6-7-14(9-13)17(16)18(22)20-15(11-21)8-12-4-2-1-3-5-12/h1-7,13-17,21H,8-11H2,(H,20,22)/t13-,14+,15-,16+,17-/m0/s1
InChIKeyHFWDOXIAYZTXCU-NNXHMXCWSA-N
MW364.28 g/mol
LogP2.54
Rot. Bonds6

About (1S,2S,3R,4R)-3-(bromomethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-(bromomethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 102059332) has the molecular formula C18H22BrNO2 and a molecular weight of 364.28 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-(bromomethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-(bromomethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID102059332
Molecular FormulaC18H22BrNO2
Molecular Weight364.28 g/mol
Exact Mass363.08
IUPAC Name(1S,2S,3R,4R)-3-(bromomethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(N[C@H](CO)Cc1ccccc1)[C@@H]1[C@H](CBr)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C18H22BrNO2/c19-10-16-13-6-7-14(9-13)17(16)18(22)20-15(11-21)8-12-4-2-1-3-5-12/h1-7,13-17,21H,8-11H2,(H,20,22)/t13-,14+,15-,16+,17-/m0/s1
InChIKeyHFWDOXIAYZTXCU-NNXHMXCWSA-N
XLogP2.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,4R)-3-(furan-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 102059336
2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 114010079
4-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]cyclopent-2-ene-1-carboxamide
CID 107863124
3-(1,3-dihydroxypropan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 65314999
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]azetidine-3-carboxamide
CID 114010271
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
N-(1-hydroxy-3-phenylpropan-2-yl)-5-methyloxolane-2-carboxamide
CID 81329667
1-acetyl-N-(1-hydroxy-3-phenylpropan-2-yl)piperidine-4-carboxamide
CID 110673545
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyloxolane-2-carboxamide
CID 107861447
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylcyclohexane-1-carboxamide
CID 164537987
4-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxolane-3-carboxamide
CID 107863151
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxane-3-carboxamide
CID 107861200

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-(bromomethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-(bromomethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 102059332) is (1S,2S,3R,4R)-3-(bromomethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4R)-3-(bromomethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-(bromomethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1[C@H](CBr)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3R,4R)-3-(bromomethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is HFWDOXIAYZTXCU-NNXHMXCWSA-N. The full InChI is InChI=1S/C18H22BrNO2/c19-10-16-13-6-7-14(9-13)17(16)18(22)20-15(11-21)8-12-4-2-1-3-5-12/h1-7,13-17,21H,8-11H2,(H,20,22)/t13-,14+,15-,16+,17-/m0/s1.
What are the key properties of (1S,2S,3R,4R)-3-(bromomethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4R)-3-(bromomethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 364.28 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-(bromomethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 102059332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).