(1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate

C20H20ClNO4 — CID 98293223

IUPAC(1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C1c2ccccc2C(=O)N1COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C20H20ClNO4/c21-20-8-12-5-13(9-20)7-19(6-12,10-20)18(25)26-11-22-16(23)14-3-1-2-4-15(14)17(22)24/h1-4,12-13H,5-11H2/t12-,13-,19?,20?/m1/s1
InChIKeyHROAIDGJLGSWCR-CJKMCJCZSA-N
MW373.84 g/mol
LogP3.36
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate

(1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 98293223) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate
PubChem CID98293223
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate
SMILESO=C1c2ccccc2C(=O)N1COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C20H20ClNO4/c21-20-8-12-5-13(9-20)7-19(6-12,10-20)18(25)26-11-22-16(23)14-3-1-2-4-15(14)17(22)24/h1-4,12-13H,5-11H2/t12-,13-,19?,20?/m1/s1
InChIKeyHROAIDGJLGSWCR-CJKMCJCZSA-N
XLogP3.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate (CID 98293223) is (1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate is O=C1c2ccccc2C(=O)N1COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is HROAIDGJLGSWCR-CJKMCJCZSA-N. The full InChI is InChI=1S/C20H20ClNO4/c21-20-8-12-5-13(9-20)7-19(6-12,10-20)18(25)26-11-22-16(23)14-3-1-2-4-15(14)17(22)24/h1-4,12-13H,5-11H2/t12-,13-,19?,20?/m1/s1.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 373.84 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 98293223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).