(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

C21H23NO3 — CID 102059336

IUPAC(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
SMILESO=C(N[C@H](CO)Cc1ccccc1)[C@@H]1[C@H](c2ccco2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C21H23NO3/c23-13-17(11-14-5-2-1-3-6-14)22-21(24)20-16-9-8-15(12-16)19(20)18-7-4-10-25-18/h1-10,15-17,19-20,23H,11-13H2,(H,22,24)/t15-,16+,17-,19-,20-/m0/s1
InChIKeyXRAPKMHHAMKNQB-VYMYIBDJSA-N
MW337.42 g/mol
LogP2.91
Rot. Bonds6

About (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

(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 (PubChem CID 102059336) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102059336
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(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
SMILESO=C(N[C@H](CO)Cc1ccccc1)[C@@H]1[C@H](c2ccco2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C21H23NO3/c23-13-17(11-14-5-2-1-3-6-14)22-21(24)20-16-9-8-15(12-16)19(20)18-7-4-10-25-18/h1-10,15-17,19-20,23H,11-13H2,(H,22,24)/t15-,16+,17-,19-,20-/m0/s1
InChIKeyXRAPKMHHAMKNQB-VYMYIBDJSA-N
XLogP2.91
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
N-benzyl-3-(furan-2-yl)bicyclo[2.2.1]hept-5-en-2-amine
CID 54772514
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylcyclohexane-1-carboxamide
CID 164537987
N-(1-hydroxy-3-phenylpropan-2-yl)-5-methyloxolane-2-carboxamide
CID 81329667
4-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]oxolane-3-carboxamide
CID 107863151
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
2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)cyclohexane-1-carboxamide
CID 64824862
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-(methylamino)oxolane-3-carboxamide
CID 107860965

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1[C@H](c2ccco2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (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?
The InChIKey is XRAPKMHHAMKNQB-VYMYIBDJSA-N. The full InChI is InChI=1S/C21H23NO3/c23-13-17(11-14-5-2-1-3-6-14)22-21(24)20-16-9-8-15(12-16)19(20)18-7-4-10-25-18/h1-10,15-17,19-20,23H,11-13H2,(H,22,24)/t15-,16+,17-,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 337.42 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102059336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).