propan-2-yl (2R)-2-cyanato-2-methylbutanoate

C9H15NO3 — CID 118967910

IUPACpropan-2-yl (2R)-2-cyanato-2-methylbutanoate
SMILESCC[C@@](C)(OC#N)C(=O)OC(C)C
InChIInChI=1S/C9H15NO3/c1-5-9(4,12-6-10)8(11)13-7(2)3/h7H,5H2,1-4H3/t9-/m1/s1
InChIKeyGACIJJWFMWKKKZ-SECBINFHSA-N
MW185.22 g/mol
LogP1.60
Rot. Bonds4

About propan-2-yl (2R)-2-cyanato-2-methylbutanoate

propan-2-yl (2R)-2-cyanato-2-methylbutanoate (PubChem CID 118967910) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is propan-2-yl (2R)-2-cyanato-2-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-cyanato-2-methylbutanoate
PubChem CID118967910
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namepropan-2-yl (2R)-2-cyanato-2-methylbutanoate
SMILESCC[C@@](C)(OC#N)C(=O)OC(C)C
InChIInChI=1S/C9H15NO3/c1-5-9(4,12-6-10)8(11)13-7(2)3/h7H,5H2,1-4H3/t9-/m1/s1
InChIKeyGACIJJWFMWKKKZ-SECBINFHSA-N
XLogP1.60
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-ethyl-2,3-dimethylbutanoate
CID 87568455
propan-2-yl 2-cyano-2-(dibromomethylideneamino)butanoate
CID 15322948
propan-2-yl 2-methyl-2-propylpentanoate
CID 118411405
propan-2-yl 2-(difluoromethyl)-2-ethylbutanoate
CID 118087278
decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 130232997
dipropan-2-yl 2,3-dicyano-2-methylbutanedioate
CID 174664908
propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
CID 3054658
propan-2-yl 2,2-dichloro-3-methylbutanoate
CID 57232967
dipropan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989252
2-hydroxy-2-methylpropanoic acid;propan-2-ol;propan-2-yl 2-hydroxy-2-methylpropanoate
CID 159782312
2-methyl-2-propan-2-yloxy-1-silylbutan-1-one
CID 173236358
2-cyanato-2-methylpropanoic acid
CID 142089488

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-cyanato-2-methylbutanoate?
The IUPAC name of propan-2-yl (2R)-2-cyanato-2-methylbutanoate (CID 118967910) is propan-2-yl (2R)-2-cyanato-2-methylbutanoate.
What is the SMILES notation for propan-2-yl (2R)-2-cyanato-2-methylbutanoate?
The canonical SMILES for propan-2-yl (2R)-2-cyanato-2-methylbutanoate is CC[C@@](C)(OC#N)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R)-2-cyanato-2-methylbutanoate?
The InChIKey is GACIJJWFMWKKKZ-SECBINFHSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-9(4,12-6-10)8(11)13-7(2)3/h7H,5H2,1-4H3/t9-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-cyanato-2-methylbutanoate?
propan-2-yl (2R)-2-cyanato-2-methylbutanoate has a molecular weight of 185.22 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-cyanato-2-methylbutanoate is sourced from PubChem (CID 118967910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).