(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

C19H22O5 — CID 7366746

IUPAC(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)[C@]23CC[C@](C)(C(=O)C2)C3(C)C)cc1
InChIInChI=1S/C19H22O5/c1-17(2)18(3)9-10-19(17,11-14(18)20)16(22)24-13-7-5-12(6-8-13)15(21)23-4/h5-8H,9-11H2,1-4H3/t18-,19+/m1/s1
InChIKeyCNYKTKUXGDYXDG-MOPGFXCFSA-N
MW330.38 g/mol
LogP3.16
Rot. Bonds3

About (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate

(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 7366746) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
PubChem CID7366746
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)[C@]23CC[C@](C)(C(=O)C2)C3(C)C)cc1
InChIInChI=1S/C19H22O5/c1-17(2)18(3)9-10-19(17,11-14(18)20)16(22)24-13-7-5-12(6-8-13)15(21)23-4/h5-8H,9-11H2,1-4H3/t18-,19+/m1/s1
InChIKeyCNYKTKUXGDYXDG-MOPGFXCFSA-N
XLogP3.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 98152102
N'-(4-methoxybenzoyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbohydrazide
CID 4728354
(1R,4S)-N-(4-methoxyphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 887118
methyl 2-[(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl)amino]benzoate
CID 2920895
4,7,7-trimethyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 2975634
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
(1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6545332
(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 6933722
methyl 4-(1-phenylcyclobutanecarbonyl)oxybenzoate
CID 9244181
methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate
CID 60581856
(11-bromo-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl) (1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 177392191
methyl 4-methoxycarbonyloxybenzoate
CID 584598

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate (CID 7366746) is (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is COC(=O)c1ccc(OC(=O)[C@]23CC[C@](C)(C(=O)C2)C3(C)C)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is CNYKTKUXGDYXDG-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H22O5/c1-17(2)18(3)9-10-19(17,11-14(18)20)16(22)24-13-7-5-12(6-8-13)15(21)23-4/h5-8H,9-11H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate?
(4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) (1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 7366746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).