tert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate

C11H22Br2NO3P — CID 118426469

IUPACtert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNP(=O)(CCBr)CCBr
InChIInChI=1S/C11H22Br2NO3P/c1-11(2,3)17-10(15)4-7-14-18(16,8-5-12)9-6-13/h4-9H2,1-3H3,(H,14,16)
InChIKeyDOLUATHGFNISSX-UHFFFAOYSA-N
MW407.08 g/mol
LogP3.38
Rot. Bonds8

About tert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate

tert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate (PubChem CID 118426469) has the molecular formula C11H22Br2NO3P and a molecular weight of 407.08 g/mol. Its IUPAC name is tert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate
PubChem CID118426469
Molecular FormulaC11H22Br2NO3P
Molecular Weight407.08 g/mol
Exact Mass404.97
IUPAC Nametert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNP(=O)(CCBr)CCBr
InChIInChI=1S/C11H22Br2NO3P/c1-11(2,3)17-10(15)4-7-14-18(16,8-5-12)9-6-13/h4-9H2,1-3H3,(H,14,16)
InChIKeyDOLUATHGFNISSX-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.08
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[bis[2-(4-acetylphenoxy)ethyl]phosphorylamino]propanoate
CID 118426468
tert-butyl 3-(propylamino)propanoate;ethane
CID 143325364
tert-butyl 3-(methoxyamino)propanoate
CID 10751000
tert-butyl 3-(2,2-dimethylpropanoylamino)propanoate
CID 79005634
ditert-butyl pentanedioate
CID 3016405
tert-butyl 3-(1,3-dihydroxypropan-2-ylamino)propanoate
CID 103237046
tert-butyl 2-(methylamino)acetate;ethane
CID 143004820
tert-butyl 4-bromo-3,3,4,4-tetradeuteriobutanoate
CID 160882921
tert-butyl 5-bromo-3,3-dimethylpentanoate
CID 167718322
tert-butyl 3-(tert-butylsulfonylamino)propanoate
CID 174928986
tert-butyl 3-(carbamothioylamino)propanoate
CID 87529411
tert-butyl 2-(3-bromopropylamino)acetate
CID 87746649

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate?
The IUPAC name of tert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate (CID 118426469) is tert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate?
The canonical SMILES for tert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate is CC(C)(C)OC(=O)CCNP(=O)(CCBr)CCBr.
What is the InChIKey of tert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate?
The InChIKey is DOLUATHGFNISSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22Br2NO3P/c1-11(2,3)17-10(15)4-7-14-18(16,8-5-12)9-6-13/h4-9H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate?
tert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate has a molecular weight of 407.08 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[bis(2-bromoethyl)phosphorylamino]propanoate is sourced from PubChem (CID 118426469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).