[3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate

C22H25BN2O2 — CID 174135412

IUPAC[3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate
SMILESCB(C)C(Cc1ccccc1)NC(=O)OCc1cccc(C=C(C)C#N)c1
InChIInChI=1S/C22H25BN2O2/c1-17(15-24)12-19-10-7-11-20(13-19)16-27-22(26)25-21(23(2)3)14-18-8-5-4-6-9-18/h4-13,21H,14,16H2,1-3H3,(H,25,26)
InChIKeyULTMYSNMKSXSAR-UHFFFAOYSA-N
MW360.27 g/mol
LogP4.74
Rot. Bonds7

About [3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate

[3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate (PubChem CID 174135412) has the molecular formula C22H25BN2O2 and a molecular weight of 360.27 g/mol. Its IUPAC name is [3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate.

Molecular Properties

Compound Name[3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate
PubChem CID174135412
Molecular FormulaC22H25BN2O2
Molecular Weight360.27 g/mol
Exact Mass360.20
IUPAC Name[3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate
SMILESCB(C)C(Cc1ccccc1)NC(=O)OCc1cccc(C=C(C)C#N)c1
InChIInChI=1S/C22H25BN2O2/c1-17(15-24)12-19-10-7-11-20(13-19)16-27-22(26)25-21(23(2)3)14-18-8-5-4-6-9-18/h4-13,21H,14,16H2,1-3H3,(H,25,26)
InChIKeyULTMYSNMKSXSAR-UHFFFAOYSA-N
XLogP4.74
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1S)-1-cyanopropyl]carbamate
CID 156781711
[(1R)-1-[2-[3-[(Z)-2-cyano-2-pyridin-2-ylethenyl]phenyl]ethoxycarbonylamino]-2-(4-methylphenyl)ethyl]boronic acid
CID 174135820
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272
benzyl N-[(1S,2R)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11077778
[(2R)-2-(phenylmethoxycarbonylamino)butyl] acetate
CID 10333076
benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787
benzyl N-[1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 74348646
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate?
The IUPAC name of [3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate (CID 174135412) is [3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate.
What is the SMILES notation for [3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate?
The canonical SMILES for [3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate is CB(C)C(Cc1ccccc1)NC(=O)OCc1cccc(C=C(C)C#N)c1.
What is the InChIKey of [3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate?
The InChIKey is ULTMYSNMKSXSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BN2O2/c1-17(15-24)12-19-10-7-11-20(13-19)16-27-22(26)25-21(23(2)3)14-18-8-5-4-6-9-18/h4-13,21H,14,16H2,1-3H3,(H,25,26).
What are the key properties of [3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate?
[3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate has a molecular weight of 360.27 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyanoprop-1-enyl)phenyl]methyl N-(1-dimethylboranyl-2-phenylethyl)carbamate is sourced from PubChem (CID 174135412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).