(4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H20O3 — CID 146030054

IUPAC(4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2C3C=CC(C3)[C@H]2C)cc1
InChIInChI=1S/C17H20O3/c1-11-13-5-6-14(9-13)16(11)17(18)20-10-12-3-7-15(19-2)8-4-12/h3-8,11,13-14,16H,9-10H2,1-2H3/t11-,13?,14?,16+/m1/s1
InChIKeyUNQCAXZDDPGZFF-QCTRAFQOSA-N
MW272.34 g/mol
LogP3.20
Rot. Bonds4

About (4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

(4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 146030054) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID146030054
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2C3C=CC(C3)[C@H]2C)cc1
InChIInChI=1S/C17H20O3/c1-11-13-5-6-14(9-13)16(11)17(18)20-10-12-3-7-15(19-2)8-4-12/h3-8,11,13-14,16H,9-10H2,1-2H3/t11-,13?,14?,16+/m1/s1
InChIKeyUNQCAXZDDPGZFF-QCTRAFQOSA-N
XLogP3.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
cis-(1R,2S)-2-[(4-methoxyphenyl)methoxycarbonyl]cyclopropane-1-carboxylic acid
CID 166500685
(2R,3S,5R,6R)-3-methoxycarbonyl-5-[(4-methoxyphenyl)methoxycarbonyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 59710771
amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89472520
(1R,2S,3S,4S)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 800670
(1R,2S,3S,4S)-3-[(4-methylsulfanylphenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51414163
bis[4-[4-(4-methoxyphenyl)phenoxy]butyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102001339
4-chlorobutyl (1R,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124924299
(4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate
CID 141135197
(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389504
(4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate
CID 70319681
(4-methoxyphenyl)methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 64714789

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 146030054) is (4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is COc1ccc(COC(=O)[C@@H]2C3C=CC(C3)[C@H]2C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is UNQCAXZDDPGZFF-QCTRAFQOSA-N. The full InChI is InChI=1S/C17H20O3/c1-11-13-5-6-14(9-13)16(11)17(18)20-10-12-3-7-15(19-2)8-4-12/h3-8,11,13-14,16H,9-10H2,1-2H3/t11-,13?,14?,16+/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 146030054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).