[1-chloro-5-[di(propan-2-yl)amino]-5-oxopentan-2-yl] acetate

C13H24ClNO3 — CID 72974583

IUPAC[1-chloro-5-[di(propan-2-yl)amino]-5-oxopentan-2-yl] acetate
SMILESCC(=O)OC(CCl)CCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C13H24ClNO3/c1-9(2)15(10(3)4)13(17)7-6-12(8-14)18-11(5)16/h9-10,12H,6-8H2,1-5H3
InChIKeyGMVUQOWGJSGZAV-UHFFFAOYSA-N
MW277.79 g/mol
LogP2.58
Rot. Bonds7

About [1-chloro-5-[di(propan-2-yl)amino]-5-oxopentan-2-yl] acetate

[1-chloro-5-[di(propan-2-yl)amino]-5-oxopentan-2-yl] acetate (PubChem CID 72974583) has the molecular formula C13H24ClNO3 and a molecular weight of 277.79 g/mol. Its IUPAC name is [1-chloro-5-[di(propan-2-yl)amino]-5-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[1-chloro-5-[di(propan-2-yl)amino]-5-oxopentan-2-yl] acetate
PubChem CID72974583
Molecular FormulaC13H24ClNO3
Molecular Weight277.79 g/mol
Exact Mass277.14
IUPAC Name[1-chloro-5-[di(propan-2-yl)amino]-5-oxopentan-2-yl] acetate
SMILESCC(=O)OC(CCl)CCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C13H24ClNO3/c1-9(2)15(10(3)4)13(17)7-6-12(8-14)18-11(5)16/h9-10,12H,6-8H2,1-5H3
InChIKeyGMVUQOWGJSGZAV-UHFFFAOYSA-N
XLogP2.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-chloro-5-[di(propan-2-yl)amino]-5-oxopentan-2-yl] acetate?
The IUPAC name of [1-chloro-5-[di(propan-2-yl)amino]-5-oxopentan-2-yl] acetate (CID 72974583) is [1-chloro-5-[di(propan-2-yl)amino]-5-oxopentan-2-yl] acetate.
What is the SMILES notation for [1-chloro-5-[di(propan-2-yl)amino]-5-oxopentan-2-yl] acetate?
The canonical SMILES for [1-chloro-5-[di(propan-2-yl)amino]-5-oxopentan-2-yl] acetate is CC(=O)OC(CCl)CCC(=O)N(C(C)C)C(C)C.
What is the InChIKey of [1-chloro-5-[di(propan-2-yl)amino]-5-oxopentan-2-yl] acetate?
The InChIKey is GMVUQOWGJSGZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO3/c1-9(2)15(10(3)4)13(17)7-6-12(8-14)18-11(5)16/h9-10,12H,6-8H2,1-5H3.
What are the key properties of [1-chloro-5-[di(propan-2-yl)amino]-5-oxopentan-2-yl] acetate?
[1-chloro-5-[di(propan-2-yl)amino]-5-oxopentan-2-yl] acetate has a molecular weight of 277.79 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-5-[di(propan-2-yl)amino]-5-oxopentan-2-yl] acetate is sourced from PubChem (CID 72974583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).