(3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate

C19H23FO4 — CID 98294199

IUPAC(3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate
SMILESCOc1ccc(COC(=O)C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)cc1F
InChIInChI=1S/C19H23FO4/c1-23-16-3-2-12(5-15(16)20)10-24-17(21)18-6-13-4-14(7-18)9-19(22,8-13)11-18/h2-3,5,13-14,22H,4,6-11H2,1H3/t13-,14-,18?,19?/m0/s1
InChIKeyWKFPWIKMBSLOTA-IHWOHKJGSA-N
MW334.39 g/mol
LogP3.21
Rot. Bonds4

About (3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate

(3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate (PubChem CID 98294199) has the molecular formula C19H23FO4 and a molecular weight of 334.39 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate
PubChem CID98294199
Molecular FormulaC19H23FO4
Molecular Weight334.39 g/mol
Exact Mass334.16
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate
SMILESCOc1ccc(COC(=O)C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)cc1F
InChIInChI=1S/C19H23FO4/c1-23-16-3-2-12(5-15(16)20)10-24-17(21)18-6-13-4-14(7-18)9-19(22,8-13)11-18/h2-3,5,13-14,22H,4,6-11H2,1H3/t13-,14-,18?,19?/m0/s1
InChIKeyWKFPWIKMBSLOTA-IHWOHKJGSA-N
XLogP3.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8946984
(5-acetyl-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458966
(4-tert-butylphenyl)methyl 3-hydroxyadamantane-1-carboxylate
CID 5006139
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7831699
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4843730
(3-fluoro-4-methoxyphenyl)methyl 2-aminoacetate
CID 94256668
N'-[2-(1-adamantyl)acetyl]-2-(3-fluoro-4-methoxyphenyl)acetohydrazide
CID 9326362
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 3908266
(3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 18079349
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4572658
(3-fluoro-4-methoxyphenyl)methyl 2,6-dimethoxybenzoate
CID 2629779
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98294656

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate (CID 98294199) is (3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate is COc1ccc(COC(=O)C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is WKFPWIKMBSLOTA-IHWOHKJGSA-N. The full InChI is InChI=1S/C19H23FO4/c1-23-16-3-2-12(5-15(16)20)10-24-17(21)18-6-13-4-14(7-18)9-19(22,8-13)11-18/h2-3,5,13-14,22H,4,6-11H2,1H3/t13-,14-,18?,19?/m0/s1.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate?
(3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 334.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 98294199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).