benzyl (2S)-2-isocyano-3-methylbutanoate

C13H15NO2 — CID 25228999

IUPACbenzyl (2S)-2-isocyano-3-methylbutanoate
SMILES[C-]#[N+][C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C13H15NO2/c1-10(2)12(14-3)13(15)16-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-2H3/t12-/m0/s1
InChIKeyPITAJNJMVZQXGW-LBPRGKRZSA-N
MW217.27 g/mol
LogP2.67
Rot. Bonds4

About benzyl (2S)-2-isocyano-3-methylbutanoate

benzyl (2S)-2-isocyano-3-methylbutanoate (PubChem CID 25228999) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is benzyl (2S)-2-isocyano-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-isocyano-3-methylbutanoate
PubChem CID25228999
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namebenzyl (2S)-2-isocyano-3-methylbutanoate
SMILES[C-]#[N+][C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C13H15NO2/c1-10(2)12(14-3)13(15)16-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-2H3/t12-/m0/s1
InChIKeyPITAJNJMVZQXGW-LBPRGKRZSA-N
XLogP2.67
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 3-methyl-2-nitrobutanoate
CID 134994512
benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 102036636
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl 2-chloro-3-oxobutanoate
CID 10922235
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-isocyano-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-isocyano-3-methylbutanoate (CID 25228999) is benzyl (2S)-2-isocyano-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-isocyano-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-isocyano-3-methylbutanoate is [C-]#[N+][C@H](C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-2-isocyano-3-methylbutanoate?
The InChIKey is PITAJNJMVZQXGW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10(2)12(14-3)13(15)16-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-2H3/t12-/m0/s1.
What are the key properties of benzyl (2S)-2-isocyano-3-methylbutanoate?
benzyl (2S)-2-isocyano-3-methylbutanoate has a molecular weight of 217.27 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-isocyano-3-methylbutanoate is sourced from PubChem (CID 25228999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).