methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate

C18H23NO4 — CID 140644663

IUPACmethyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate
SMILESCOC(=O)/C(C)=C/C12CC3CC(C#N)(C1)CC(C(=O)OC)(C3)C2
InChIInChI=1S/C18H23NO4/c1-12(14(20)22-2)4-16-5-13-6-17(8-16,11-19)10-18(7-13,9-16)15(21)23-3/h4,13H,5-10H2,1-3H3/b12-4+
InChIKeyNGHCYWHFVKCXAO-UUILKARUSA-N
MW317.38 g/mol
LogP2.76
Rot. Bonds3

About methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate

methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate (PubChem CID 140644663) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate
PubChem CID140644663
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namemethyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate
SMILESCOC(=O)/C(C)=C/C12CC3CC(C#N)(C1)CC(C(=O)OC)(C3)C2
InChIInChI=1S/C18H23NO4/c1-12(14(20)22-2)4-16-5-13-6-17(8-16,11-19)10-18(7-13,9-16)15(21)23-3/h4,13H,5-10H2,1-3H3/b12-4+
InChIKeyNGHCYWHFVKCXAO-UUILKARUSA-N
XLogP2.76
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate with MolForge

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Related Compounds

methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate
CID 140644648
methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate
CID 57482899
3-acetyladamantane-1-carbonitrile
CID 15744497
dimethyl 5-fluoroadamantane-1,3-dicarboxylate
CID 57406556
3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid
CID 87360864
3-(3-cyano-5-methyl-1-adamantyl)-2-methylbut-2-enoic acid
CID 68909050
3-(2-carboxyprop-1-enyl)-5-hydroxyadamantane-1-carboxylic acid
CID 68786296
3-[3-cyano-5-(hydroxymethyl)-1-adamantyl]-2-methylbut-2-enoic acid
CID 68908888
methyl (5R,7R)-3-aminoadamantane-1-carboxylate
CID 23309146
[(5S,7R)-3-cyano-1-adamantyl] acetate
CID 721763
(3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate
CID 66766721
[3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate
CID 66766692

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate?
The IUPAC name of methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate (CID 140644663) is methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate.
What is the SMILES notation for methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate?
The canonical SMILES for methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate is COC(=O)/C(C)=C/C12CC3CC(C#N)(C1)CC(C(=O)OC)(C3)C2.
What is the InChIKey of methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate?
The InChIKey is NGHCYWHFVKCXAO-UUILKARUSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(14(20)22-2)4-16-5-13-6-17(8-16,11-19)10-18(7-13,9-16)15(21)23-3/h4,13H,5-10H2,1-3H3/b12-4+.
What are the key properties of methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate?
methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate is sourced from PubChem (CID 140644663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).