lithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate

C15H29BrLiNO3 — CID 160833087

IUPAClithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate
SMILESCC(C)[N-]C(C)C.CCOC(=O)C(Br)C1CCOCC1.[Li+]
InChIInChI=1S/C9H15BrO3.C6H14N.Li/c1-2-13-9(11)8(10)7-3-5-12-6-4-7;1-5(2)7-6(3)4;/h7-8H,2-6H2,1H3;5-6H,1-4H3;/q;-1;+1
InChIKeyQPNPOMHSIJDXHX-UHFFFAOYSA-N
MW358.25 g/mol
LogP0.92
Rot. Bonds5

About lithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate

lithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate (PubChem CID 160833087) has the molecular formula C15H29BrLiNO3 and a molecular weight of 358.25 g/mol. Its IUPAC name is lithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate.

Molecular Properties

Compound Namelithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate
PubChem CID160833087
Molecular FormulaC15H29BrLiNO3
Molecular Weight358.25 g/mol
Exact Mass357.15
IUPAC Namelithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate
SMILESCC(C)[N-]C(C)C.CCOC(=O)C(Br)C1CCOCC1.[Li+]
InChIInChI=1S/C9H15BrO3.C6H14N.Li/c1-2-13-9(11)8(10)7-3-5-12-6-4-7;1-5(2)7-6(3)4;/h7-8H,2-6H2,1H3;5-6H,1-4H3;/q;-1;+1
InChIKeyQPNPOMHSIJDXHX-UHFFFAOYSA-N
XLogP0.92
TPSA49.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze lithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate 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

3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
CID 103973485
ethyl 2-amino-3-hydroxy-3-(oxan-4-yl)propanoate
CID 66206954
ethyl 2-formamido-2-(oxan-4-yl)acetate
CID 86612132
3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
CID 103973494
ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl 2,2-difluoro-3-hydroxy-3-(oxan-4-yl)propanoate
CID 62396778
diethyl 2-methylpropanedioate;oxolane
CID 174718682
ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate
CID 62387239
(2S,3S)-2-amino-3-methyl-N-[1-(oxan-4-yl)ethyl]pentanamide
CID 103833265
ethyl 2,3-dibromo-3-cyclopropylpropanoate
CID 171562539
ethyl (2S)-2-amino-2-[(3R)-oxan-3-yl]acetate
CID 96668920
ethyl (2R)-2-amino-2-[(3S)-oxan-3-yl]acetate
CID 96668917

Frequently Asked Questions

What is the IUPAC name of lithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate?
The IUPAC name of lithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate (CID 160833087) is lithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate.
What is the SMILES notation for lithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate?
The canonical SMILES for lithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate is CC(C)[N-]C(C)C.CCOC(=O)C(Br)C1CCOCC1.[Li+].
What is the InChIKey of lithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate?
The InChIKey is QPNPOMHSIJDXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO3.C6H14N.Li/c1-2-13-9(11)8(10)7-3-5-12-6-4-7;1-5(2)7-6(3)4;/h7-8H,2-6H2,1H3;5-6H,1-4H3;/q;-1;+1.
What are the key properties of lithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate?
lithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate has a molecular weight of 358.25 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;di(propan-2-yl)azanide;ethyl 2-bromo-2-(oxan-4-yl)acetate is sourced from PubChem (CID 160833087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).