tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate

C17H36NO6P — CID 21032461

IUPACtert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate
SMILESCCC(COP(=O)(OC(C)(C)C)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H36NO6P/c1-11-13(18-14(19)22-15(2,3)4)12-21-25(20,23-16(5,6)7)24-17(8,9)10/h13H,11-12H2,1-10H3,(H,18,19)
InChIKeyJMVRYLRWDFNXSF-UHFFFAOYSA-N
MW381.45 g/mol
LogP5.04
Rot. Bonds7

About tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate

tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate (PubChem CID 21032461) has the molecular formula C17H36NO6P and a molecular weight of 381.45 g/mol. Its IUPAC name is tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate
PubChem CID21032461
Molecular FormulaC17H36NO6P
Molecular Weight381.45 g/mol
Exact Mass381.23
IUPAC Nametert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate
SMILESCCC(COP(=O)(OC(C)(C)C)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H36NO6P/c1-11-13(18-14(19)22-15(2,3)4)12-21-25(20,23-16(5,6)7)24-17(8,9)10/h13H,11-12H2,1-10H3,(H,18,19)
InChIKeyJMVRYLRWDFNXSF-UHFFFAOYSA-N
XLogP5.04
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
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)-1-methoxybutan-2-yl]carbamate
CID 46941495
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
tert-butyl N-(5-oxoheptan-3-yl)carbamate
CID 163397442
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
(4-nitrophenyl)methyl 3-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14061052
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate
CID 142913941
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 142747746
tert-butyl N-(1-amino-1-sulfanylidenepentan-3-yl)carbamate
CID 62651256
tert-butyl N-(1-iodopentan-2-yl)carbamate
CID 130004386
tert-butyl N-[1-(3-methoxybutan-2-ylamino)butan-2-yl]carbamate
CID 107250414
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate (CID 21032461) is tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate is CCC(COP(=O)(OC(C)(C)C)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate?
The InChIKey is JMVRYLRWDFNXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36NO6P/c1-11-13(18-14(19)22-15(2,3)4)12-21-25(20,23-16(5,6)7)24-17(8,9)10/h13H,11-12H2,1-10H3,(H,18,19).
What are the key properties of tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate?
tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate has a molecular weight of 381.45 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate is sourced from PubChem (CID 21032461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).