propan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate

C10H15Cl2NO3 — CID 86157930

IUPACpropan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate
SMILESCCC=C(NC(=O)C(Cl)Cl)C(=O)OC(C)C
InChIInChI=1S/C10H15Cl2NO3/c1-4-5-7(10(15)16-6(2)3)13-9(14)8(11)12/h5-6,8H,4H2,1-3H3,(H,13,14)
InChIKeyROWUXTBYPQJVMH-UHFFFAOYSA-N
MW268.14 g/mol
LogP2.15
Rot. Bonds5

About propan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate

propan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate (PubChem CID 86157930) has the molecular formula C10H15Cl2NO3 and a molecular weight of 268.14 g/mol. Its IUPAC name is propan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate
PubChem CID86157930
Molecular FormulaC10H15Cl2NO3
Molecular Weight268.14 g/mol
Exact Mass267.04
IUPAC Namepropan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate
SMILESCCC=C(NC(=O)C(Cl)Cl)C(=O)OC(C)C
InChIInChI=1S/C10H15Cl2NO3/c1-4-5-7(10(15)16-6(2)3)13-9(14)8(11)12/h5-6,8H,4H2,1-3H3,(H,13,14)
InChIKeyROWUXTBYPQJVMH-UHFFFAOYSA-N
XLogP2.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-isocyanatopent-2-enoate
CID 54127888
(Z)-2-propan-2-yloxypent-2-ene
CID 145137792
methyl (E)-2-propan-2-ylpent-2-enoate
CID 10441923
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 15458544
methyl 2-(tert-butylamino)pent-2-enoate
CID 174833701
methyl 2-(1-aminoethyl)pent-2-enoate
CID 173355161
propan-2-yl 3-chloro-2-oxopropanoate
CID 45120097
ethyl (Z)-2-(diethoxyphosphorylamino)pent-2-enoate
CID 12904293
propan-2-yl (E)-2-cyano-5-methylhex-2-enoate
CID 6052553
tert-butyl N-(2-oxohex-3-en-3-yl)carbamate
CID 87528852
(1-acetyloxy-2-ethylpent-2-enyl) acetate
CID 123713583
chloromethyl 2-methylpent-2-enoate
CID 174869785

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate?
The IUPAC name of propan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate (CID 86157930) is propan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate.
What is the SMILES notation for propan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate?
The canonical SMILES for propan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate is CCC=C(NC(=O)C(Cl)Cl)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate?
The InChIKey is ROWUXTBYPQJVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl2NO3/c1-4-5-7(10(15)16-6(2)3)13-9(14)8(11)12/h5-6,8H,4H2,1-3H3,(H,13,14).
What are the key properties of propan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate?
propan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate has a molecular weight of 268.14 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2,2-dichloroacetyl)amino]pent-2-enoate is sourced from PubChem (CID 86157930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).