(1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C16H19NO2 — CID 98122213

IUPAC(1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@]2(C)C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C16H19NO2/c1-16(10-11-3-4-12(16)9-11)15(18)17-13-5-7-14(19-2)8-6-13/h3-8,11-12H,9-10H2,1-2H3,(H,17,18)/t11-,12-,16+/m0/s1
InChIKeyNGAZVMWJWWFBFH-MQIPJXDCSA-N
MW257.33 g/mol
LogP3.24
Rot. Bonds3

About (1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98122213) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98122213
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@]2(C)C[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C16H19NO2/c1-16(10-11-3-4-12(16)9-11)15(18)17-13-5-7-14(19-2)8-6-13/h3-8,11-12H,9-10H2,1-2H3,(H,17,18)/t11-,12-,16+/m0/s1
InChIKeyNGAZVMWJWWFBFH-MQIPJXDCSA-N
XLogP3.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4R)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 11871911
(1R,2R,4R)-N-(4-ethoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 900167
(1R,2R,4S)-N-(4-chlorophenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 6979343
N-(4-chlorophenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 3706751
(1R,2R,4S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98892495
(15S)-N-(4-methoxyphenyl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1101019
N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 21369046
2-butan-2-yl-N-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide
CID 70611289
(1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 155760957
N-(4-methoxyphenyl)-2-methyloxirane-2-carboxamide
CID 87336938
(1S,8R)-N-(4-methoxyphenyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide
CID 935322
methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51014786

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98122213) is (1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1ccc(NC(=O)[C@]2(C)C[C@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of (1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is NGAZVMWJWWFBFH-MQIPJXDCSA-N. The full InChI is InChI=1S/C16H19NO2/c1-16(10-11-3-4-12(16)9-11)15(18)17-13-5-7-14(19-2)8-6-13/h3-8,11-12H,9-10H2,1-2H3,(H,17,18)/t11-,12-,16+/m0/s1.
What are the key properties of (1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 257.33 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98122213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).