benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate

C22H23F3NO5P — CID 139124709

IUPACbenzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate
SMILESCCOP(=O)(OCC)[C@](C#Cc1ccccc1)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H23F3NO5P/c1-3-30-32(28,31-4-2)21(22(23,24)25,16-15-18-11-7-5-8-12-18)26-20(27)29-17-19-13-9-6-10-14-19/h5-14H,3-4,17H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKeyKINOUUKMGMWBSZ-NRFANRHFSA-N
MW469.40 g/mol
LogP5.49
Rot. Bonds8

About benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate

benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate (PubChem CID 139124709) has the molecular formula C22H23F3NO5P and a molecular weight of 469.40 g/mol. Its IUPAC name is benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate
PubChem CID139124709
Molecular FormulaC22H23F3NO5P
Molecular Weight469.40 g/mol
Exact Mass469.13
IUPAC Namebenzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate
SMILESCCOP(=O)(OCC)[C@](C#Cc1ccccc1)(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H23F3NO5P/c1-3-30-32(28,31-4-2)21(22(23,24)25,16-15-18-11-7-5-8-12-18)26-20(27)29-17-19-13-9-6-10-14-19/h5-14H,3-4,17H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKeyKINOUUKMGMWBSZ-NRFANRHFSA-N
XLogP5.49
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-methylphenyl)-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-ynoate
CID 102100118
diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate
CID 10343405
benzyl (E)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
CID 10690002
benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 3073004
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
benzyl N-[(2R)-2-dimethoxyphosphoryl-3,3-dimethylbutan-2-yl]carbamate
CID 101460306
benzyl N-(4,4-dimethyl-6-phenylhex-5-ynyl)carbamate
CID 162406820
benzyl N-[2-(diethoxyphosphorylmethylamino)-2-oxoethyl]carbamate
CID 15458754
butan-2-yloxy-[1,1,1-trifluoro-5-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)pent-4-yn-2-yl]phosphinic acid
CID 75529777
benzyl (2R,3R)-4-diethoxyphosphoryl-4,4-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 10648362
2-diethoxyphosphoryl-2-fluoro-N-phenylmethoxypent-4-enamide
CID 140874718
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate (CID 139124709) is benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate is CCOP(=O)(OCC)[C@](C#Cc1ccccc1)(NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate?
The InChIKey is KINOUUKMGMWBSZ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23F3NO5P/c1-3-30-32(28,31-4-2)21(22(23,24)25,16-15-18-11-7-5-8-12-18)26-20(27)29-17-19-13-9-6-10-14-19/h5-14H,3-4,17H2,1-2H3,(H,26,27)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate?
benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate has a molecular weight of 469.40 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-diethoxyphosphoryl-1,1,1-trifluoro-4-phenylbut-3-yn-2-yl]carbamate is sourced from PubChem (CID 139124709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).