tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate

C16H25N2O6P — CID 87114293

IUPACtert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
SMILESCOP(=O)(CC(=O)C(Cc1ccncc1)NC(=O)OC(C)(C)C)OC
InChIInChI=1S/C16H25N2O6P/c1-16(2,3)24-15(20)18-13(10-12-6-8-17-9-7-12)14(19)11-25(21,22-4)23-5/h6-9,13H,10-11H2,1-5H3,(H,18,20)
InChIKeyRTTSAEAXIDUYCE-UHFFFAOYSA-N
MW372.36 g/mol
LogP2.57
Rot. Bonds8

About tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate

tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate (PubChem CID 87114293) has the molecular formula C16H25N2O6P and a molecular weight of 372.36 g/mol. Its IUPAC name is tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
PubChem CID87114293
Molecular FormulaC16H25N2O6P
Molecular Weight372.36 g/mol
Exact Mass372.15
IUPAC Nametert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
SMILESCOP(=O)(CC(=O)C(Cc1ccncc1)NC(=O)OC(C)(C)C)OC
InChIInChI=1S/C16H25N2O6P/c1-16(2,3)24-15(20)18-13(10-12-6-8-17-9-7-12)14(19)11-25(21,22-4)23-5/h6-9,13H,10-11H2,1-5H3,(H,18,20)
InChIKeyRTTSAEAXIDUYCE-UHFFFAOYSA-N
XLogP2.57
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl)carbamate
CID 21062213
tert-butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
CID 7021151
tert-butyl N-(3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate
CID 22747896
tert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate
CID 87114148
tert-butyl N-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate
CID 101226017
methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate
CID 169081526
(2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18664120
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-pyridin-4-ylethyl]carbamate
CID 10587696
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
CID 161451328
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
tert-butyl N-[(2S)-4-chloro-3-hydroxy-1-pyridin-4-ylbutan-2-yl]carbamate
CID 10590385

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate (CID 87114293) is tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate is COP(=O)(CC(=O)C(Cc1ccncc1)NC(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate?
The InChIKey is RTTSAEAXIDUYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N2O6P/c1-16(2,3)24-15(20)18-13(10-12-6-8-17-9-7-12)14(19)11-25(21,22-4)23-5/h6-9,13H,10-11H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate?
tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate has a molecular weight of 372.36 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-dimethoxyphosphoryl-3-oxo-1-pyridin-4-ylbutan-2-yl)carbamate is sourced from PubChem (CID 87114293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).