[3-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate

C13H20ClNO5 — CID 20643793

IUPAC[3-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)NCC(=O)OC(C)(C)CCl
InChIInChI=1S/C13H20ClNO5/c1-9(2)12(18)19-6-5-10(16)15-7-11(17)20-13(3,4)8-14/h1,5-8H2,2-4H3,(H,15,16)
InChIKeyPEIDTQOBGSAHCX-UHFFFAOYSA-N
MW305.76 g/mol
LogP1.17
Rot. Bonds8

About [3-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate

[3-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 20643793) has the molecular formula C13H20ClNO5 and a molecular weight of 305.76 g/mol. Its IUPAC name is [3-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID20643793
Molecular FormulaC13H20ClNO5
Molecular Weight305.76 g/mol
Exact Mass305.10
IUPAC Name[3-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)NCC(=O)OC(C)(C)CCl
InChIInChI=1S/C13H20ClNO5/c1-9(2)12(18)19-6-5-10(16)15-7-11(17)20-13(3,4)8-14/h1,5-8H2,2-4H3,(H,15,16)
InChIKeyPEIDTQOBGSAHCX-UHFFFAOYSA-N
XLogP1.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate (CID 20643793) is [3-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)NCC(=O)OC(C)(C)CCl.
What is the InChIKey of [3-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is PEIDTQOBGSAHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO5/c1-9(2)12(18)19-6-5-10(16)15-7-11(17)20-13(3,4)8-14/h1,5-8H2,2-4H3,(H,15,16).
What are the key properties of [3-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 305.76 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(1-chloro-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20643793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).