tert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate

C15H32NO6P — CID 86678283

IUPACtert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate
SMILESCCOP(=O)(CCCOC[C@H](C)NC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C15H32NO6P/c1-7-20-23(18,21-8-2)11-9-10-19-12-13(3)16-14(17)22-15(4,5)6/h13H,7-12H2,1-6H3,(H,16,17)/t13-/m0/s1
InChIKeyZCUPNGCCWFRTIE-ZDUSSCGKSA-N
MW353.40 g/mol
LogP3.57
Rot. Bonds11

About tert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate (PubChem CID 86678283) has the molecular formula C15H32NO6P and a molecular weight of 353.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate
PubChem CID86678283
Molecular FormulaC15H32NO6P
Molecular Weight353.40 g/mol
Exact Mass353.20
IUPAC Nametert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate
SMILESCCOP(=O)(CCCOC[C@H](C)NC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C15H32NO6P/c1-7-20-23(18,21-8-2)11-9-10-19-12-13(3)16-14(17)22-15(4,5)6/h13H,7-12H2,1-6H3,(H,16,17)/t13-/m0/s1
InChIKeyZCUPNGCCWFRTIE-ZDUSSCGKSA-N
XLogP3.57
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-(2-aminoethoxy)propan-2-yl]carbamate
CID 155098755
tert-butyl N-[(2S)-1-ethoxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;sulfane
CID 161043210
tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate
CID 160711202
tert-butyl N-[(2S)-1-(methoxymethoxy)propan-2-yl]carbamate
CID 177407603
tert-butyl N-(1-butoxypropan-2-ylamino)carbamate
CID 172695076
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
(4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 118965928
methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134525885
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-tert-butylcarbamate
CID 175605788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate (CID 86678283) is tert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate is CCOP(=O)(CCCOC[C@H](C)NC(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate?
The InChIKey is ZCUPNGCCWFRTIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H32NO6P/c1-7-20-23(18,21-8-2)11-9-10-19-12-13(3)16-14(17)22-15(4,5)6/h13H,7-12H2,1-6H3,(H,16,17)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate has a molecular weight of 353.40 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3-diethoxyphosphorylpropoxy)propan-2-yl]carbamate is sourced from PubChem (CID 86678283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).