methyl 3-cyano-1-methylcyclobutane-1-carboxylate

C8H11NO2 — CID 173252740

IUPACmethyl 3-cyano-1-methylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(C)CC(C#N)C1
InChIInChI=1S/C8H11NO2/c1-8(7(10)11-2)3-6(4-8)5-9/h6H,3-4H2,1-2H3
InChIKeySYGHOVRMQOFALU-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.10
Rot. Bonds1

About methyl 3-cyano-1-methylcyclobutane-1-carboxylate

methyl 3-cyano-1-methylcyclobutane-1-carboxylate (PubChem CID 173252740) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl 3-cyano-1-methylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-1-methylcyclobutane-1-carboxylate
PubChem CID173252740
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl 3-cyano-1-methylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(C)CC(C#N)C1
InChIInChI=1S/C8H11NO2/c1-8(7(10)11-2)3-6(4-8)5-9/h6H,3-4H2,1-2H3
InChIKeySYGHOVRMQOFALU-UHFFFAOYSA-N
XLogP1.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 130001074
methyl 1-methyl-3-(methylcarbamoyl)cyclobutane-1-carboxylate
CID 59811806
methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 130762589
methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate
CID 11644083
trans-methyl (1R,3S)-3-chloro-1-methylcyclopentane-1-carboxylate
CID 14435921
trans-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
CID 99866879
methyl 3-methoxy-1-methylcyclopentane-1-carboxylate
CID 141171024
methyl 3-cyanocyclobutane-1-carboxylate
CID 73425273
trans-(1S,3R)-3-methoxycarbonyl-3-methylcyclopentane-1-carboxylic acid
CID 121455557
methyl 4-iodo-1-methylcyclohexane-1-carboxylate
CID 121364070
methane;methyl 3-methyloxetane-3-carboxylate
CID 167597787
methyl 3-amino-1,3-dimethylcyclobutane-1-carboxylate
CID 146204019

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-1-methylcyclobutane-1-carboxylate?
The IUPAC name of methyl 3-cyano-1-methylcyclobutane-1-carboxylate (CID 173252740) is methyl 3-cyano-1-methylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-cyano-1-methylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-cyano-1-methylcyclobutane-1-carboxylate is COC(=O)C1(C)CC(C#N)C1.
What is the InChIKey of methyl 3-cyano-1-methylcyclobutane-1-carboxylate?
The InChIKey is SYGHOVRMQOFALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-8(7(10)11-2)3-6(4-8)5-9/h6H,3-4H2,1-2H3.
What are the key properties of methyl 3-cyano-1-methylcyclobutane-1-carboxylate?
methyl 3-cyano-1-methylcyclobutane-1-carboxylate has a molecular weight of 153.18 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-1-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 173252740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).