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

C14H22ClNO5 — CID 20643745

IUPAC[3-[[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)NCCC(=O)OC(C)(C)CCl
InChIInChI=1S/C14H22ClNO5/c1-10(2)13(19)20-8-6-11(17)16-7-5-12(18)21-14(3,4)9-15/h1,5-9H2,2-4H3,(H,16,17)
InChIKeyQQFZJJALRDUADM-UHFFFAOYSA-N
MW319.79 g/mol
LogP1.56
Rot. Bonds9

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

[3-[[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 20643745) has the molecular formula C14H22ClNO5 and a molecular weight of 319.79 g/mol. Its IUPAC name is [3-[[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID20643745
Molecular FormulaC14H22ClNO5
Molecular Weight319.79 g/mol
Exact Mass319.12
IUPAC Name[3-[[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)NCCC(=O)OC(C)(C)CCl
InChIInChI=1S/C14H22ClNO5/c1-10(2)13(19)20-8-6-11(17)16-7-5-12(18)21-14(3,4)9-15/h1,5-9H2,2-4H3,(H,16,17)
InChIKeyQQFZJJALRDUADM-UHFFFAOYSA-N
XLogP1.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 51.56
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-[[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-3-oxopropyl] 2-methylprop-2-enoate (CID 20643745) is [3-[[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)NCCC(=O)OC(C)(C)CCl.
What is the InChIKey of [3-[[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is QQFZJJALRDUADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO5/c1-10(2)13(19)20-8-6-11(17)16-7-5-12(18)21-14(3,4)9-15/h1,5-9H2,2-4H3,(H,16,17).
What are the key properties of [3-[[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 319.79 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(1-chloro-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20643745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).