ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate

C13H23ClN2O5 — CID 10245600

IUPACethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
SMILESCCOC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)CCl
InChIInChI=1S/C13H23ClN2O5/c1-5-20-11(18)9-16(10(17)8-14)7-6-15-12(19)21-13(2,3)4/h5-9H2,1-4H3,(H,15,19)
InChIKeyUDKLVGXGBJYHNS-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.14
Rot. Bonds7

About ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate

ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate (PubChem CID 10245600) has the molecular formula C13H23ClN2O5 and a molecular weight of 322.79 g/mol. Its IUPAC name is ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
PubChem CID10245600
Molecular FormulaC13H23ClN2O5
Molecular Weight322.79 g/mol
Exact Mass322.13
IUPAC Nameethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
SMILESCCOC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)CCl
InChIInChI=1S/C13H23ClN2O5/c1-5-20-11(18)9-16(10(17)8-14)7-6-15-12(19)21-13(2,3)4/h5-9H2,1-4H3,(H,15,19)
InChIKeyUDKLVGXGBJYHNS-UHFFFAOYSA-N
XLogP1.14
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(2-chloroacetyl)-(methylaminomethyl)amino]ethyl]carbamate
CID 154950713
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
ethyl 2-[3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 86595832
tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate
CID 142661565
ethyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioyl]amino]propanoate
CID 84557596
2,2-dimethylpropane;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetate;methane;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propanoylamino]acetic acid;(2,3,4,5,6-pentafluorophenyl) propanoate;propanoic acid
CID 158645736
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
chloromethyl 2-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 165439269
tert-butyl N-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]ethyl]carbamate
CID 166846114
ethyl 2-[3-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 86655973
2-[3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoyloxy]ethyl 3-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoate
CID 168851314
tert-butyl N-[3-[(2-chloroacetyl)-methylamino]-2,2-dimethylpropyl]carbamate
CID 135138778

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
The IUPAC name of ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate (CID 10245600) is ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate is CCOC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)CCl.
What is the InChIKey of ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
The InChIKey is UDKLVGXGBJYHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O5/c1-5-20-11(18)9-16(10(17)8-14)7-6-15-12(19)21-13(2,3)4/h5-9H2,1-4H3,(H,15,19).
What are the key properties of ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate?
ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate has a molecular weight of 322.79 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloroacetyl)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate is sourced from PubChem (CID 10245600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).