(4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate

C19H21BrO4 — CID 7956909

IUPAC(4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C19H21BrO4/c1-23-16(21)14-2-4-15(5-3-14)24-17(22)18-7-12-6-13(8-18)10-19(20,9-12)11-18/h2-5,12-13H,6-11H2,1H3/t12-,13+,18?,19?
InChIKeyYUPSEUXVTUUYOP-NFAYLAGKSA-N
MW393.28 g/mol
LogP4.11
Rot. Bonds3

About (4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate

(4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate (PubChem CID 7956909) has the molecular formula C19H21BrO4 and a molecular weight of 393.28 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
PubChem CID7956909
Molecular FormulaC19H21BrO4
Molecular Weight393.28 g/mol
Exact Mass392.06
IUPAC Name(4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C19H21BrO4/c1-23-16(21)14-2-4-15(5-3-14)24-17(22)18-7-12-6-13(8-18)10-19(20,9-12)11-18/h2-5,12-13H,6-11H2,1H3/t12-,13+,18?,19?
InChIKeyYUPSEUXVTUUYOP-NFAYLAGKSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7741448
(4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7900986
(4-acetylphenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2395151
[2-(4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415160
(5S,7R)-3-bromo-N-(2,4-dimethoxyphenyl)adamantane-1-carboxamide
CID 7698259
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4218406
(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957207
[4-(3-carboxyadamantane-1-carbonyl)oxyphenyl]-diphenylsulfanium
CID 164747400
(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 7732999
(4-acetamidophenyl) adamantane-1-carboxylate
CID 51152656
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
methyl 4-(4-hydroxybenzoyl)benzoate;tetracyclo[3.3.1.13,7.01,3]decane
CID 67894619

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate (CID 7956909) is (4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate is COC(=O)c1ccc(OC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate?
The InChIKey is YUPSEUXVTUUYOP-NFAYLAGKSA-N. The full InChI is InChI=1S/C19H21BrO4/c1-23-16(21)14-2-4-15(5-3-14)24-17(22)18-7-12-6-13(8-18)10-19(20,9-12)11-18/h2-5,12-13H,6-11H2,1H3/t12-,13+,18?,19?.
What are the key properties of (4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate?
(4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate has a molecular weight of 393.28 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) (5S,7R)-3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 7956909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).