tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane

C23H49BrO9P2 — CID 159212974

IUPACtert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane
SMILESCC(Br)C(=O)OC(C)(C)C.CCOP(=O)(OCC)C(C)C(=O)OC(C)(C)C.CCOP(C)OCC
InChIInChI=1S/C11H23O5P.C7H13BrO2.C5H13O2P/c1-7-14-17(13,15-8-2)9(3)10(12)16-11(4,5)6;1-5(8)6(9)10-7(2,3)4;1-4-6-8(3)7-5-2/h9H,7-8H2,1-6H3;5H,1-4H3;4-5H2,1-3H3
InChIKeyKQSPGKXLDRWWHR-UHFFFAOYSA-N
MW611.49 g/mol
LogP7.10
Rot. Bonds11

About tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane

tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane (PubChem CID 159212974) has the molecular formula C23H49BrO9P2 and a molecular weight of 611.49 g/mol. Its IUPAC name is tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane.

Molecular Properties

Compound Nametert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane
PubChem CID159212974
Molecular FormulaC23H49BrO9P2
Molecular Weight611.49 g/mol
Exact Mass610.20
IUPAC Nametert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane
SMILESCC(Br)C(=O)OC(C)(C)C.CCOP(=O)(OCC)C(C)C(=O)OC(C)(C)C.CCOP(C)OCC
InChIInChI=1S/C11H23O5P.C7H13BrO2.C5H13O2P/c1-7-14-17(13,15-8-2)9(3)10(12)16-11(4,5)6;1-5(8)6(9)10-7(2,3)4;1-4-6-8(3)7-5-2/h9H,7-8H2,1-6H3;5H,1-4H3;4-5H2,1-3H3
InChIKeyKQSPGKXLDRWWHR-UHFFFAOYSA-N
XLogP7.10
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.49
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-bromopropanoate
CID 12882378
diethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate
CID 157475406
tert-butyl 2-amino-2-diethoxyphosphorylacetate
CID 10945397
tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate
CID 86602493
tert-butyl 2-amino-2-dipropoxyphosphorylacetate
CID 54263371
tert-butyl (2R)-2-amino-4,4-bis(diethoxyphosphoryl)-2-methylbutanoate
CID 135014585
ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061152
tert-butyl 3-(4-bromophenyl)-2-diethoxyphosphorylhexanoate
CID 102030596
2-methylpropanamide;triethyl phosphate
CID 155316510
azane;ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061151
tert-butyl 2-heptoxypropanoate
CID 66337184
bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate
CID 157202616

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane?
The IUPAC name of tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane (CID 159212974) is tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane.
What is the SMILES notation for tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane?
The canonical SMILES for tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane is CC(Br)C(=O)OC(C)(C)C.CCOP(=O)(OCC)C(C)C(=O)OC(C)(C)C.CCOP(C)OCC.
What is the InChIKey of tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane?
The InChIKey is KQSPGKXLDRWWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23O5P.C7H13BrO2.C5H13O2P/c1-7-14-17(13,15-8-2)9(3)10(12)16-11(4,5)6;1-5(8)6(9)10-7(2,3)4;1-4-6-8(3)7-5-2/h9H,7-8H2,1-6H3;5H,1-4H3;4-5H2,1-3H3.
What are the key properties of tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane?
tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane has a molecular weight of 611.49 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane is sourced from PubChem (CID 159212974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).