methyl 3-cyanoadamantane-1-carboxylate

C13H17NO2 — CID 138969284

IUPACmethyl 3-cyanoadamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(C#N)(C3)C1)C2
InChIInChI=1S/C13H17NO2/c1-16-11(15)13-5-9-2-10(6-13)4-12(3-9,7-13)8-14/h9-10H,2-7H2,1H3
InChIKeyBZZFEUAVNIVURD-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.27
Rot. Bonds1

About methyl 3-cyanoadamantane-1-carboxylate

methyl 3-cyanoadamantane-1-carboxylate (PubChem CID 138969284) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 3-cyanoadamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyanoadamantane-1-carboxylate
PubChem CID138969284
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 3-cyanoadamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(C#N)(C3)C1)C2
InChIInChI=1S/C13H17NO2/c1-16-11(15)13-5-9-2-10(6-13)4-12(3-9,7-13)8-14/h9-10H,2-7H2,1H3
InChIKeyBZZFEUAVNIVURD-UHFFFAOYSA-N
XLogP2.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-adamantanecarboxylate
CID 123141
Tricyclo(3.3.1.13,7)decane-1-acetic acid, methyl ester
CID 141339
Tricyclo(3.3.1.13,7)decane-1-carboxylic acid, methyl ester
CID 136553
2-(2-Cyano-2-adamantyl)acetic acid
CID 24944726
3,5-Dimethyladamantane-1-carboxylic acid, methyl ester
CID 2834543
Methyl 3-fluoroadamantane-1-carboxylate
CID 10262600
Methyl 2-[3-(methoxycarbonyl)adamantanyl]acetate
CID 3791868
Methyl 3,5,7-trimethyladamantane-1-carboxylate
CID 2835981
Adamantane-1-carboxylic acid, butyl ester
CID 12670037
Ethyl 3,5-dimethyladamantane-1-carboxylate
CID 595947
3-Ethyladamantane-1-carboxylic acid, methyl ester
CID 57888623
methyl (5S,7R)-3-fluoroadamantane-1-carboxylate
CID 11858492

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyanoadamantane-1-carboxylate?
The IUPAC name of methyl 3-cyanoadamantane-1-carboxylate (CID 138969284) is methyl 3-cyanoadamantane-1-carboxylate.
What is the SMILES notation for methyl 3-cyanoadamantane-1-carboxylate?
The canonical SMILES for methyl 3-cyanoadamantane-1-carboxylate is COC(=O)C12CC3CC(CC(C#N)(C3)C1)C2.
What is the InChIKey of methyl 3-cyanoadamantane-1-carboxylate?
The InChIKey is BZZFEUAVNIVURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-16-11(15)13-5-9-2-10(6-13)4-12(3-9,7-13)8-14/h9-10H,2-7H2,1H3.
What are the key properties of methyl 3-cyanoadamantane-1-carboxylate?
methyl 3-cyanoadamantane-1-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyanoadamantane-1-carboxylate is sourced from PubChem (CID 138969284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).