ethyl 3-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate

C11H18ClNO4 — CID 135043963

IUPACethyl 3-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
SMILESCCOC(=O)C(=CCl)CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H18ClNO4/c1-5-16-9(14)8(6-12)7-13-10(15)17-11(2,3)4/h6H,5,7H2,1-4H3,(H,13,15)
InChIKeyQDJUVEGDADGPFL-UHFFFAOYSA-N
MW263.72 g/mol
LogP2.20
Rot. Bonds4

About ethyl 3-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate

ethyl 3-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate (PubChem CID 135043963) has the molecular formula C11H18ClNO4 and a molecular weight of 263.72 g/mol. Its IUPAC name is ethyl 3-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
PubChem CID135043963
Molecular FormulaC11H18ClNO4
Molecular Weight263.72 g/mol
Exact Mass263.09
IUPAC Nameethyl 3-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
SMILESCCOC(=O)C(=CCl)CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H18ClNO4/c1-5-16-9(14)8(6-12)7-13-10(15)17-11(2,3)4/h6H,5,7H2,1-4H3,(H,13,15)
InChIKeyQDJUVEGDADGPFL-UHFFFAOYSA-N
XLogP2.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-((((tert-butoxy)carbonyl)amino)methyl)prop-2-enoate
CID 11171927
methyl (Z)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-tributylstannylprop-2-enoate
CID 177626573
[3-[[3-(1-Chloro-2-methylpropan-2-yl)oxy-3-oxopropyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 20643745
1-[1-(3-Chloropropylcarbamoyloxy)-2-methylpropan-2-yl]oxypropan-2-yl 2-methylprop-2-enoate
CID 89072770
Ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
CID 102101771
3-[(2-Methylpropan-2-yl)oxycarbonylamino]propyl 2-methylprop-2-enoate
CID 140065156
Ethyl 2-[(butoxycarbonylamino)methyl]prop-2-enoate
CID 141233670
Ethyl 2-[(methoxycarbonylamino)methyl]prop-2-enoate
CID 141328908
Ethyl 2-[(ethoxycarbonylamino)methyl]prop-2-enoate
CID 10330446
Tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
CID 101345368

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
The IUPAC name of ethyl 3-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate (CID 135043963) is ethyl 3-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 3-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate is CCOC(=O)C(=CCl)CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
The InChIKey is QDJUVEGDADGPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO4/c1-5-16-9(14)8(6-12)7-13-10(15)17-11(2,3)4/h6H,5,7H2,1-4H3,(H,13,15).
What are the key properties of ethyl 3-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
ethyl 3-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate has a molecular weight of 263.72 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate is sourced from PubChem (CID 135043963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).