ethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate

C11H18Cl2N2O4 — CID 54522706

IUPACethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate
SMILES[H]/N=C(/COC(=O)N(CCCl)CCCl)CC(=O)OCC
InChIInChI=1S/C11H18Cl2N2O4/c1-2-18-10(16)7-9(14)8-19-11(17)15(5-3-12)6-4-13/h14H,2-8H2,1H3/b14-9+
InChIKeyYQYOWKDVIDFJQE-NTEUORMPSA-N
MW313.18 g/mol
LogP1.88
Rot. Bonds9

About ethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate

ethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate (PubChem CID 54522706) has the molecular formula C11H18Cl2N2O4 and a molecular weight of 313.18 g/mol. Its IUPAC name is ethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate
PubChem CID54522706
Molecular FormulaC11H18Cl2N2O4
Molecular Weight313.18 g/mol
Exact Mass312.06
IUPAC Nameethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate
SMILES[H]/N=C(/COC(=O)N(CCCl)CCCl)CC(=O)OCC
InChIInChI=1S/C11H18Cl2N2O4/c1-2-18-10(16)7-9(14)8-19-11(17)15(5-3-12)6-4-13/h14H,2-8H2,1H3/b14-9+
InChIKeyYQYOWKDVIDFJQE-NTEUORMPSA-N
XLogP1.88
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Propoxyethyl 4-(diethylcarbamoyloxy)-3-iminobutanoate
CID 54029858

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate?
The IUPAC name of ethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate (CID 54522706) is ethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate.
What is the SMILES notation for ethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate?
The canonical SMILES for ethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate is [H]/N=C(/COC(=O)N(CCCl)CCCl)CC(=O)OCC.
What is the InChIKey of ethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate?
The InChIKey is YQYOWKDVIDFJQE-NTEUORMPSA-N. The full InChI is InChI=1S/C11H18Cl2N2O4/c1-2-18-10(16)7-9(14)8-19-11(17)15(5-3-12)6-4-13/h14H,2-8H2,1H3/b14-9+.
What are the key properties of ethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate?
ethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate has a molecular weight of 313.18 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(2-chloroethyl)carbamoyloxy]-3-iminobutanoate is sourced from PubChem (CID 54522706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).