tert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate

C16H28N3O7P — CID 87114148

IUPACtert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate
SMILESCOc1cc(CC(NC(=O)OC(C)(C)C)C(=O)CP(=O)(OC)OC)nn1C
InChIInChI=1S/C16H28N3O7P/c1-16(2,3)26-15(21)17-12(13(20)10-27(22,24-6)25-7)8-11-9-14(23-5)19(4)18-11/h9,12H,8,10H2,1-7H3,(H,17,21)
InChIKeyQRGLBGHJDLIQJG-UHFFFAOYSA-N
MW405.39 g/mol
LogP1.92
Rot. Bonds9

About tert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate

tert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate (PubChem CID 87114148) has the molecular formula C16H28N3O7P and a molecular weight of 405.39 g/mol. Its IUPAC name is tert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate
PubChem CID87114148
Molecular FormulaC16H28N3O7P
Molecular Weight405.39 g/mol
Exact Mass405.17
IUPAC Nametert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate
SMILESCOc1cc(CC(NC(=O)OC(C)(C)C)C(=O)CP(=O)(OC)OC)nn1C
InChIInChI=1S/C16H28N3O7P/c1-16(2,3)26-15(21)17-12(13(20)10-27(22,24-6)25-7)8-11-9-14(23-5)19(4)18-11/h9,12H,8,10H2,1-7H3,(H,17,21)
InChIKeyQRGLBGHJDLIQJG-UHFFFAOYSA-N
XLogP1.92
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-pyridin-4-ylbutan-2-yl)carbamate
CID 87114293
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-[(3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-dimethoxyphosphoryl-2-oxopentan-3-yl]carbamate
CID 101226017
methyl (2R)-3-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10267444
tert-butyl N-[(2S)-4-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
CID 158998678
2-[(5-methoxy-1-methylpyrazol-3-yl)methylamino]-N-propan-2-ylacetamide
CID 114255764
methyl (2S)-3-(6-methoxypyridazin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166810317
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-2-pyridinyl)propanoate
CID 118017216
2,2,2-trifluoro-N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]acetamide
CID 130497701
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]propanoic acid
CID 7019673

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate (CID 87114148) is tert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate is COc1cc(CC(NC(=O)OC(C)(C)C)C(=O)CP(=O)(OC)OC)nn1C.
What is the InChIKey of tert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate?
The InChIKey is QRGLBGHJDLIQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N3O7P/c1-16(2,3)26-15(21)17-12(13(20)10-27(22,24-6)25-7)8-11-9-14(23-5)19(4)18-11/h9,12H,8,10H2,1-7H3,(H,17,21).
What are the key properties of tert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate?
tert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate has a molecular weight of 405.39 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-dimethoxyphosphoryl-1-(5-methoxy-1-methylpyrazol-3-yl)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 87114148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).