(5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate

C19H23ClO4 — CID 8946984

IUPAC(5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCOc1ccc(Cl)cc1COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C19H23ClO4/c1-23-16-3-2-15(20)5-14(16)10-24-17(21)18-6-12-4-13(7-18)9-19(22,8-12)11-18/h2-3,5,12-13,22H,4,6-11H2,1H3/t12-,13+,18?,19?
InChIKeyCFVMRPKMMBFFRH-NFAYLAGKSA-N
MW350.84 g/mol
LogP3.72
Rot. Bonds4

About (5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate

(5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 8946984) has the molecular formula C19H23ClO4 and a molecular weight of 350.84 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID8946984
Molecular FormulaC19H23ClO4
Molecular Weight350.84 g/mol
Exact Mass350.13
IUPAC Name(5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCOc1ccc(Cl)cc1COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C19H23ClO4/c1-23-16-3-2-15(20)5-14(16)10-24-17(21)18-6-12-4-13(7-18)9-19(22,8-12)11-18/h2-3,5,12-13,22H,4,6-11H2,1H3/t12-,13+,18?,19?
InChIKeyCFVMRPKMMBFFRH-NFAYLAGKSA-N
XLogP3.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.84
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98294199
[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
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98294656
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 3298477
(2,4-dichlorophenyl)methyl adamantane-1-carboxylate
CID 4285258
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98286599
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471302
[2-(3-chloroanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98306321
(3-methylquinoxalin-2-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 18079349
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 4688181
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458821

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 8946984) is (5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate is COc1ccc(Cl)cc1COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is CFVMRPKMMBFFRH-NFAYLAGKSA-N. The full InChI is InChI=1S/C19H23ClO4/c1-23-16-3-2-15(20)5-14(16)10-24-17(21)18-6-12-4-13(7-18)9-19(22,8-12)11-18/h2-3,5,12-13,22H,4,6-11H2,1H3/t12-,13+,18?,19?.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate?
(5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 350.84 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 8946984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).