tert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate

C20H29N2O6P — CID 10410087

IUPACtert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate
SMILESCCOP(=O)(OCC)/C(C#N)=C(\O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29N2O6P/c1-6-26-29(25,27-7-2)17(14-21)18(23)16(13-15-11-9-8-10-12-15)22-19(24)28-20(3,4)5/h8-12,16,23H,6-7,13H2,1-5H3,(H,22,24)/b18-17-
InChIKeyLEMFBKPGYZWMEA-ZCXUNETKSA-N
MW424.43 g/mol
LogP4.68
Rot. Bonds9

About tert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate

tert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate (PubChem CID 10410087) has the molecular formula C20H29N2O6P and a molecular weight of 424.43 g/mol. Its IUPAC name is tert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate
PubChem CID10410087
Molecular FormulaC20H29N2O6P
Molecular Weight424.43 g/mol
Exact Mass424.18
IUPAC Nametert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate
SMILESCCOP(=O)(OCC)/C(C#N)=C(\O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H29N2O6P/c1-6-26-29(25,27-7-2)17(14-21)18(23)16(13-15-11-9-8-10-12-15)22-19(24)28-20(3,4)5/h8-12,16,23H,6-7,13H2,1-5H3,(H,22,24)/b18-17-
InChIKeyLEMFBKPGYZWMEA-ZCXUNETKSA-N
XLogP4.68
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-diethoxyphosphoryl-2-phenylethyl]carbamate
CID 10570312
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
CID 101486195
CID 101486195
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[(2S)-1-methylsulfonyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57214273
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate
CID 11004728

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate (CID 10410087) is tert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate is CCOP(=O)(OCC)/C(C#N)=C(\O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate?
The InChIKey is LEMFBKPGYZWMEA-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H29N2O6P/c1-6-26-29(25,27-7-2)17(14-21)18(23)16(13-15-11-9-8-10-12-15)22-19(24)28-20(3,4)5/h8-12,16,23H,6-7,13H2,1-5H3,(H,22,24)/b18-17-.
What are the key properties of tert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate?
tert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate has a molecular weight of 424.43 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 10410087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).