ethyl N-[1-bis[[(2S)-butan-2-yl]oxy]phosphoryl-1-hydroxypropan-2-yl]carbamate

C14H30NO6P — CID 12030746

IUPACethyl N-[1-bis[[(2S)-butan-2-yl]oxy]phosphoryl-1-hydroxypropan-2-yl]carbamate
SMILESCCOC(=O)NC(C)C(O)P(=O)(O[C@@H](C)CC)O[C@@H](C)CC
InChIInChI=1S/C14H30NO6P/c1-7-10(4)20-22(18,21-11(5)8-2)13(16)12(6)15-14(17)19-9-3/h10-13,16H,7-9H2,1-6H3,(H,15,17)/t10-,11-,12?,13?/m0/s1
InChIKeyZCLQCLKLNNTYFJ-ZSVAQUKISA-N
MW339.37 g/mol
LogP3.26
Rot. Bonds10

About ethyl N-[1-bis[[(2S)-butan-2-yl]oxy]phosphoryl-1-hydroxypropan-2-yl]carbamate

ethyl N-[1-bis[[(2S)-butan-2-yl]oxy]phosphoryl-1-hydroxypropan-2-yl]carbamate (PubChem CID 12030746) has the molecular formula C14H30NO6P and a molecular weight of 339.37 g/mol. Its IUPAC name is ethyl N-[1-bis[[(2S)-butan-2-yl]oxy]phosphoryl-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-bis[[(2S)-butan-2-yl]oxy]phosphoryl-1-hydroxypropan-2-yl]carbamate
PubChem CID12030746
Molecular FormulaC14H30NO6P
Molecular Weight339.37 g/mol
Exact Mass339.18
IUPAC Nameethyl N-[1-bis[[(2S)-butan-2-yl]oxy]phosphoryl-1-hydroxypropan-2-yl]carbamate
SMILESCCOC(=O)NC(C)C(O)P(=O)(O[C@@H](C)CC)O[C@@H](C)CC
InChIInChI=1S/C14H30NO6P/c1-7-10(4)20-22(18,21-11(5)8-2)13(16)12(6)15-14(17)19-9-3/h10-13,16H,7-9H2,1-6H3,(H,15,17)/t10-,11-,12?,13?/m0/s1
InChIKeyZCLQCLKLNNTYFJ-ZSVAQUKISA-N
XLogP3.26
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-bis[[(2S)-butan-2-yl]oxy]phosphoryl-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-bis[[(2S)-butan-2-yl]oxy]phosphoryl-1-hydroxypropan-2-yl]carbamate (CID 12030746) is ethyl N-[1-bis[[(2S)-butan-2-yl]oxy]phosphoryl-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-bis[[(2S)-butan-2-yl]oxy]phosphoryl-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-bis[[(2S)-butan-2-yl]oxy]phosphoryl-1-hydroxypropan-2-yl]carbamate is CCOC(=O)NC(C)C(O)P(=O)(O[C@@H](C)CC)O[C@@H](C)CC.
What is the InChIKey of ethyl N-[1-bis[[(2S)-butan-2-yl]oxy]phosphoryl-1-hydroxypropan-2-yl]carbamate?
The InChIKey is ZCLQCLKLNNTYFJ-ZSVAQUKISA-N. The full InChI is InChI=1S/C14H30NO6P/c1-7-10(4)20-22(18,21-11(5)8-2)13(16)12(6)15-14(17)19-9-3/h10-13,16H,7-9H2,1-6H3,(H,15,17)/t10-,11-,12?,13?/m0/s1.
What are the key properties of ethyl N-[1-bis[[(2S)-butan-2-yl]oxy]phosphoryl-1-hydroxypropan-2-yl]carbamate?
ethyl N-[1-bis[[(2S)-butan-2-yl]oxy]phosphoryl-1-hydroxypropan-2-yl]carbamate has a molecular weight of 339.37 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-bis[[(2S)-butan-2-yl]oxy]phosphoryl-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 12030746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).