(4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate

C19H22O4 — CID 50937914

IUPAC(4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Oc1ccc(C(=O)OC)cc1)C2
InChIInChI=1S/C19H22O4/c1-12-18(2,3)14-9-10-19(12,11-14)17(21)23-15-7-5-13(6-8-15)16(20)22-4/h5-8,14H,1,9-11H2,2-4H3/t14-,19+/m1/s1
InChIKeyWXZZJRGTZNMVNL-KUHUBIRLSA-N
MW314.38 g/mol
LogP3.76
Rot. Bonds3

About (4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate

(4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 50937914) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
PubChem CID50937914
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
SMILESC=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Oc1ccc(C(=O)OC)cc1)C2
InChIInChI=1S/C19H22O4/c1-12-18(2,3)14-9-10-19(12,11-14)17(21)23-15-7-5-13(6-8-15)16(20)22-4/h5-8,14H,1,9-11H2,2-4H3/t14-,19+/m1/s1
InChIKeyWXZZJRGTZNMVNL-KUHUBIRLSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
CID 4861806
[3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
CID 4861784
methyl 2-[[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 906543
(1R,4S)-N'-[(1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide
CID 99639953
(1R,4S)-N-hydroxy-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 99983687
methyl 4-(1-phenylcyclobutanecarbonyl)oxybenzoate
CID 9244181
sodium 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
CID 23666915
propyl 1-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxynaphthalene-2-carboxylate
CID 4861798
(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 98152102
(1R,4S)-N-cyclopentyl-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 98086081
methyl 4-[1-[4-(hydroxycarbamoyl)phenoxy]carbonylcyclohexyl]benzoate
CID 10046348
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate (CID 50937914) is (4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate is C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)Oc1ccc(C(=O)OC)cc1)C2.
What is the InChIKey of (4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is WXZZJRGTZNMVNL-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H22O4/c1-12-18(2,3)14-9-10-19(12,11-14)17(21)23-15-7-5-13(6-8-15)16(20)22-4/h5-8,14H,1,9-11H2,2-4H3/t14-,19+/m1/s1.
What are the key properties of (4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate?
(4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) (1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 50937914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).