[(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate

C21H26O4 — CID 27919005

IUPAC[(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
SMILESCOC(=O)[C@H](C)OC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C21H26O4/c1-14(18(22)24-2)25-19(23)21-11-15-8-16(12-21)10-20(9-15,13-21)17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3/t14-,15-,16+,20?,21?/m0/s1
InChIKeyCPTWOFIEFVBFRM-VQQJLRODSA-N
MW342.44 g/mol
LogP3.63
Rot. Bonds4

About [(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate

[(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate (PubChem CID 27919005) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is [(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
PubChem CID27919005
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name[(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
SMILESCOC(=O)[C@H](C)OC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C21H26O4/c1-14(18(22)24-2)25-19(23)21-11-15-8-16(12-21)10-20(9-15,13-21)17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3/t14-,15-,16+,20?,21?/m0/s1
InChIKeyCPTWOFIEFVBFRM-VQQJLRODSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate with MolForge

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Related Compounds

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-phenyladamantane-1-carboxylate
CID 42885164
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 9408279
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 26002838
[2-(4-methylanilino)-2-oxoethyl] (5R,7R)-3-phenyladamantane-1-carboxylate
CID 98286596
2-(methylamino)-1-[(5S,7S)-3-phenyl-1-adamantyl]ethanone
CID 98161313
methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 98144150
methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 5229640
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 9408244

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate (CID 27919005) is [(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate.
What is the SMILES notation for [(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The canonical SMILES for [(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate is COC(=O)[C@H](C)OC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of [(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate?
The InChIKey is CPTWOFIEFVBFRM-VQQJLRODSA-N. The full InChI is InChI=1S/C21H26O4/c1-14(18(22)24-2)25-19(23)21-11-15-8-16(12-21)10-20(9-15,13-21)17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3/t14-,15-,16+,20?,21?/m0/s1.
What are the key properties of [(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate?
[(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxy-1-oxopropan-2-yl] (5S,7R)-3-phenyladamantane-1-carboxylate is sourced from PubChem (CID 27919005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).