butan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid

C11H19Cl3NO6P — CID 87738261

IUPACbutan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)C(CC(C)=O)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H19Cl3NO6P/c1-4-8(3)21-22(18,19)9(5-7(2)16)15-10(17)20-6-11(12,13)14/h8-9H,4-6H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyQVQSUKHCPFPDBN-UHFFFAOYSA-N
MW398.61 g/mol
LogP3.39
Rot. Bonds8

About butan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid

butan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid (PubChem CID 87738261) has the molecular formula C11H19Cl3NO6P and a molecular weight of 398.61 g/mol. Its IUPAC name is butan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid
PubChem CID87738261
Molecular FormulaC11H19Cl3NO6P
Molecular Weight398.61 g/mol
Exact Mass397.00
IUPAC Namebutan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid
SMILESCCC(C)OP(=O)(O)C(CC(C)=O)NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H19Cl3NO6P/c1-4-8(3)21-22(18,19)9(5-7(2)16)15-10(17)20-6-11(12,13)14/h8-9H,4-6H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyQVQSUKHCPFPDBN-UHFFFAOYSA-N
XLogP3.39
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.61
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(2,2,2-trichloroethoxycarbonylamino)propanoate
CID 15658634
2,2,2-trichloroethyl N-[3-(4-chlorophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate
CID 72782941
2,2,2-trichloroethyl N-[3-(4-bromophenyl)-1-diethoxyphosphoryl-3-oxopropyl]carbamate
CID 72773808
(2S,3S)-3-methyl-2-(2-oxopropyl)pentanamide
CID 58071164
(E)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoic acid
CID 88661573
methyl (Z)-4-chloro-3-methyl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate
CID 88661603
acetyl(butan-2-yloxy)phosphinic acid
CID 87198875
2,2,2-trichloroethyl (2S)-2-aminopropanoate
CID 10900160
(2S)-2-[[(2S)-butan-2-yl]oxy-chlorophosphoryl]oxybutane
CID 129405221
ethane;2,2,2-trichloroethyl acetate
CID 143703909
sodium (2S)-5-amino-2-(2,2,2-trichloroethoxycarbonylamino)pentanoate
CID 100967419
2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid
CID 10980221

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid?
The IUPAC name of butan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid (CID 87738261) is butan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid.
What is the SMILES notation for butan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid?
The canonical SMILES for butan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid is CCC(C)OP(=O)(O)C(CC(C)=O)NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of butan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid?
The InChIKey is QVQSUKHCPFPDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Cl3NO6P/c1-4-8(3)21-22(18,19)9(5-7(2)16)15-10(17)20-6-11(12,13)14/h8-9H,4-6H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of butan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid?
butan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid has a molecular weight of 398.61 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy-[3-oxo-1-(2,2,2-trichloroethoxycarbonylamino)butyl]phosphinic acid is sourced from PubChem (CID 87738261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).