(E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-phenylprop-2-enamide

C19H25NO2 — CID 10990214

IUPAC(E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-phenylprop-2-enamide
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H25NO2/c1-18(2)14-11-12-19(18,3)17(22)16(14)20-15(21)10-9-13-7-5-4-6-8-13/h4-10,14,16-17,22H,11-12H2,1-3H3,(H,20,21)/b10-9+/t14-,16-,17-,19+/m1/s1
InChIKeyKOEYFGMWERMTJP-WZXHSVPSSA-N
MW299.41 g/mol
LogP3.00
Rot. Bonds3

About (E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-phenylprop-2-enamide

(E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-phenylprop-2-enamide (PubChem CID 10990214) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-phenylprop-2-enamide
PubChem CID10990214
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-phenylprop-2-enamide
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H25NO2/c1-18(2)14-11-12-19(18,3)17(22)16(14)20-15(21)10-9-13-7-5-4-6-8-13/h4-10,14,16-17,22H,11-12H2,1-3H3,(H,20,21)/b10-9+/t14-,16-,17-,19+/m1/s1
InChIKeyKOEYFGMWERMTJP-WZXHSVPSSA-N
XLogP3.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-phenylprop-2-enamide (CID 10990214) is (E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-phenylprop-2-enamide is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-phenylprop-2-enamide?
The InChIKey is KOEYFGMWERMTJP-WZXHSVPSSA-N. The full InChI is InChI=1S/C19H25NO2/c1-18(2)14-11-12-19(18,3)17(22)16(14)20-15(21)10-9-13-7-5-4-6-8-13/h4-10,14,16-17,22H,11-12H2,1-3H3,(H,20,21)/b10-9+/t14-,16-,17-,19+/m1/s1.
What are the key properties of (E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-phenylprop-2-enamide?
(E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-phenylprop-2-enamide has a molecular weight of 299.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 10990214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).