(E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide

C18H23NO — CID 98510446

IUPAC(E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C18H23NO/c1-13(17-12-15-7-9-16(17)11-15)19-18(20)10-8-14-5-3-2-4-6-14/h2-6,8,10,13,15-17H,7,9,11-12H2,1H3,(H,19,20)/b10-8+/t13-,15+,16+,17+/m0/s1
InChIKeyXBXVJWLMSVDMJL-NEIWQKSPSA-N
MW269.39 g/mol
LogP3.64
Rot. Bonds4

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

(E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide (PubChem CID 98510446) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide
PubChem CID98510446
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name(E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C18H23NO/c1-13(17-12-15-7-9-16(17)11-15)19-18(20)10-8-14-5-3-2-4-6-14/h2-6,8,10,13,15-17H,7,9,11-12H2,1H3,(H,19,20)/b10-8+/t13-,15+,16+,17+/m0/s1
InChIKeyXBXVJWLMSVDMJL-NEIWQKSPSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(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
(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-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 98705842
(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
(E)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805815
1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylurea
CID 98258446
phenyl N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate
CID 98080564
N-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2-(3-phenylprop-2-enoylamino)propanamide
CID 4685068

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide (CID 98510446) is (E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide is C[C@H](NC(=O)/C=C/c1ccccc1)[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of (E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is XBXVJWLMSVDMJL-NEIWQKSPSA-N. The full InChI is InChI=1S/C18H23NO/c1-13(17-12-15-7-9-16(17)11-15)19-18(20)10-8-14-5-3-2-4-6-14/h2-6,8,10,13,15-17H,7,9,11-12H2,1H3,(H,19,20)/b10-8+/t13-,15+,16+,17+/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide?
(E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 269.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 98510446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).