tert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate

C13H28NO6P — CID 101252494

IUPACtert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)[C@H](O)P(=O)(OC)OC
InChIInChI=1S/C13H28NO6P/c1-8-9(2)10(11(15)21(17,18-6)19-7)14-12(16)20-13(3,4)5/h9-11,15H,8H2,1-7H3,(H,14,16)/t9-,10-,11+/m0/s1
InChIKeyIAGUEKHRXWVXOC-GARJFASQSA-N
MW325.34 g/mol
LogP2.73
Rot. Bonds7

About tert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate

tert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate (PubChem CID 101252494) has the molecular formula C13H28NO6P and a molecular weight of 325.34 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate
PubChem CID101252494
Molecular FormulaC13H28NO6P
Molecular Weight325.34 g/mol
Exact Mass325.17
IUPAC Nametert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)[C@H](O)P(=O)(OC)OC
InChIInChI=1S/C13H28NO6P/c1-8-9(2)10(11(15)21(17,18-6)19-7)14-12(16)20-13(3,4)5/h9-11,15H,8H2,1-7H3,(H,14,16)/t9-,10-,11+/m0/s1
InChIKeyIAGUEKHRXWVXOC-GARJFASQSA-N
XLogP2.73
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate
CID 10999683
methyl (3S,4S)-2-hydroxy-4-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoate
CID 11046237
tert-butyl N-(1-dimethoxyphosphoryl-2,2,2-trifluoroethyl)carbamate
CID 101264812
tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen
CID 144591557
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-(1-hydroxy-2-methoxypropyl)carbamate
CID 87884669
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
CID 175054407
methyl (3S,4S)-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10891099
tert-butyl N-[1-(2-methoxyethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 110407612
tert-butyl N-(1-amino-2-hydroxy-1-oxopentan-3-yl)carbamate
CID 143352872
tert-butyl N-[7-methoxy-2,5-dimethyl-4-(methylamino)heptan-3-yl]carbamate
CID 165340175

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate (CID 101252494) is tert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)[C@H](O)P(=O)(OC)OC.
What is the InChIKey of tert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate?
The InChIKey is IAGUEKHRXWVXOC-GARJFASQSA-N. The full InChI is InChI=1S/C13H28NO6P/c1-8-9(2)10(11(15)21(17,18-6)19-7)14-12(16)20-13(3,4)5/h9-11,15H,8H2,1-7H3,(H,14,16)/t9-,10-,11+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate?
tert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate has a molecular weight of 325.34 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate is sourced from PubChem (CID 101252494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).