(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide

C17H23NO2 — CID 98705842

IUPAC(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)o1
InChIInChI=1S/C17H23NO2/c1-11-3-6-15(20-11)7-8-17(19)18-12(2)16-10-13-4-5-14(16)9-13/h3,6-8,12-14,16H,4-5,9-10H2,1-2H3,(H,18,19)/b8-7+/t12-,13-,14-,16-/m0/s1
InChIKeyGZIDGWCEDDCBQF-XPCGMWKZSA-N
MW273.38 g/mol
LogP3.54
Rot. Bonds4

About (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide

(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 98705842) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID98705842
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)o1
InChIInChI=1S/C17H23NO2/c1-11-3-6-15(20-11)7-8-17(19)18-12(2)16-10-13-4-5-14(16)9-13/h3,6-8,12-14,16H,4-5,9-10H2,1-2H3,(H,18,19)/b8-7+/t12-,13-,14-,16-/m0/s1
InChIKeyGZIDGWCEDDCBQF-XPCGMWKZSA-N
XLogP3.54
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 129449607
(E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide
CID 98510446
(E)-N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 124768103
(E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 124768104
(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 124545766
(Z)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-ethylphenyl)prop-2-enamide
CID 98476444
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4989628
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 76859809
(E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805815
(E)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 129377382
2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid
CID 61015151
(E)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enamide
CID 129377387

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 98705842) is (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)o1.
What is the InChIKey of (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is GZIDGWCEDDCBQF-XPCGMWKZSA-N. The full InChI is InChI=1S/C17H23NO2/c1-11-3-6-15(20-11)7-8-17(19)18-12(2)16-10-13-4-5-14(16)9-13/h3,6-8,12-14,16H,4-5,9-10H2,1-2H3,(H,18,19)/b8-7+/t12-,13-,14-,16-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide?
(E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 273.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 98705842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).