benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid

C12H14N2O3 — CID 87121485

IUPACbenzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid
SMILESC[C@@H](C(O)C#N)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O3/c1-9(11(15)7-13)14(12(16)17)8-10-5-3-2-4-6-10/h2-6,9,11,15H,8H2,1H3,(H,16,17)/t9-,11?/m0/s1
InChIKeyLKBXNGFMNWNAIY-FTNKSUMCSA-N
MW234.26 g/mol
LogP1.44
Rot. Bonds4

About benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid

benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid (PubChem CID 87121485) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid
PubChem CID87121485
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Namebenzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid
SMILESC[C@@H](C(O)C#N)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14N2O3/c1-9(11(15)7-13)14(12(16)17)8-10-5-3-2-4-6-10/h2-6,9,11,15H,8H2,1H3,(H,16,17)/t9-,11?/m0/s1
InChIKeyLKBXNGFMNWNAIY-FTNKSUMCSA-N
XLogP1.44
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl(butan-2-yl)carbamic acid
CID 18954164
N-benzyl-2-cyano-N-propan-2-ylacetamide
CID 24702925
N-benzyl-N-(1-hydroxyethyl)acetamide
CID 54542101
N-benzyl-N-(1-cyano-2-methylpropyl)-2,2,2-trifluoroacetamide
CID 101197575
N-benzyl-N-[(1S)-1-cyano-2,2-dimethylpropyl]acetamide
CID 102158521
N-benzyl-N-propan-2-ylacetamide
CID 23534449
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
benzyl-[(1S,2S)-1-hydroxy-1-(2-methyltetrazol-5-yl)propan-2-yl]carbamic acid
CID 66716601
benzyl-[(1S,2S)-1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]carbamic acid
CID 66716649
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
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2-[acetyl(benzyl)amino]propanoic acid
CID 11053213

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid?
The IUPAC name of benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid (CID 87121485) is benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid is C[C@@H](C(O)C#N)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid?
The InChIKey is LKBXNGFMNWNAIY-FTNKSUMCSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-9(11(15)7-13)14(12(16)17)8-10-5-3-2-4-6-10/h2-6,9,11,15H,8H2,1H3,(H,16,17)/t9-,11?/m0/s1.
What are the key properties of benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid?
benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid has a molecular weight of 234.26 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid is sourced from PubChem (CID 87121485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).