methyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate

C10H15NO2 — CID 129433831

IUPACmethyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate
SMILESCOC(=O)[C@@H](C#N)CC1CC(C)C1
InChIInChI=1S/C10H15NO2/c1-7-3-8(4-7)5-9(6-11)10(12)13-2/h7-9H,3-5H2,1-2H3/t7?,8?,9-/m1/s1
InChIKeyTZXHWNVSWCYWEZ-AMDVSUOASA-N
MW181.23 g/mol
LogP1.74
Rot. Bonds3

About methyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate

methyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate (PubChem CID 129433831) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is methyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate
PubChem CID129433831
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Namemethyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate
SMILESCOC(=O)[C@@H](C#N)CC1CC(C)C1
InChIInChI=1S/C10H15NO2/c1-7-3-8(4-7)5-9(6-11)10(12)13-2/h7-9H,3-5H2,1-2H3/t7?,8?,9-/m1/s1
InChIKeyTZXHWNVSWCYWEZ-AMDVSUOASA-N
XLogP1.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyano-3-methoxypropanoate
CID 88578090
potassium 2-cyano-3-methoxy-3-oxopropan-1-olate
CID 21344726
methyl 3-(aziridin-1-yl)-2-cyanopropanoate
CID 57033224
methyl 2-cyanohept-6-enoate
CID 15363749
methyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 59345805
methyl 5-bromo-2-cyanopentanoate
CID 101369397
methyl (E)-6-acetyloxy-2-cyanohex-4-enoate
CID 102440535
methyl 2-cyanohept-6-ynoate
CID 15179027
methyl 2-amino-3-(3-bicyclo[3.1.0]hexanyl)propanoate
CID 123162139
methyl 2,2-dicyanoacetate
CID 10931428
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
methyl 2-cyano-6-methylideneoct-7-ynoate
CID 11263988

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate?
The IUPAC name of methyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate (CID 129433831) is methyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate.
What is the SMILES notation for methyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate?
The canonical SMILES for methyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate is COC(=O)[C@@H](C#N)CC1CC(C)C1.
What is the InChIKey of methyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate?
The InChIKey is TZXHWNVSWCYWEZ-AMDVSUOASA-N. The full InChI is InChI=1S/C10H15NO2/c1-7-3-8(4-7)5-9(6-11)10(12)13-2/h7-9H,3-5H2,1-2H3/t7?,8?,9-/m1/s1.
What are the key properties of methyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate?
methyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate has a molecular weight of 181.23 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate is sourced from PubChem (CID 129433831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).