2-(4-chlorobutanoylamino)ethyl carbamate

C7H13ClN2O3 — CID 83211423

IUPAC2-(4-chlorobutanoylamino)ethyl carbamate
SMILESNC(=O)OCCNC(=O)CCCCl
InChIInChI=1S/C7H13ClN2O3/c8-3-1-2-6(11)10-4-5-13-7(9)12/h1-5H2,(H2,9,12)(H,10,11)
InChIKeyCGUDQGNAICTDBR-UHFFFAOYSA-N
MW208.64 g/mol
LogP0.22
Rot. Bonds6

About 2-(4-chlorobutanoylamino)ethyl carbamate

2-(4-chlorobutanoylamino)ethyl carbamate (PubChem CID 83211423) has the molecular formula C7H13ClN2O3 and a molecular weight of 208.64 g/mol. Its IUPAC name is 2-(4-chlorobutanoylamino)ethyl carbamate.

Molecular Properties

Compound Name2-(4-chlorobutanoylamino)ethyl carbamate
PubChem CID83211423
Molecular FormulaC7H13ClN2O3
Molecular Weight208.64 g/mol
Exact Mass208.06
IUPAC Name2-(4-chlorobutanoylamino)ethyl carbamate
SMILESNC(=O)OCCNC(=O)CCCCl
InChIInChI=1S/C7H13ClN2O3/c8-3-1-2-6(11)10-4-5-13-7(9)12/h1-5H2,(H2,9,12)(H,10,11)
InChIKeyCGUDQGNAICTDBR-UHFFFAOYSA-N
XLogP0.22
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutanoylamino)ethyl carbamate?
The IUPAC name of 2-(4-chlorobutanoylamino)ethyl carbamate (CID 83211423) is 2-(4-chlorobutanoylamino)ethyl carbamate.
What is the SMILES notation for 2-(4-chlorobutanoylamino)ethyl carbamate?
The canonical SMILES for 2-(4-chlorobutanoylamino)ethyl carbamate is NC(=O)OCCNC(=O)CCCCl.
What is the InChIKey of 2-(4-chlorobutanoylamino)ethyl carbamate?
The InChIKey is CGUDQGNAICTDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClN2O3/c8-3-1-2-6(11)10-4-5-13-7(9)12/h1-5H2,(H2,9,12)(H,10,11).
What are the key properties of 2-(4-chlorobutanoylamino)ethyl carbamate?
2-(4-chlorobutanoylamino)ethyl carbamate has a molecular weight of 208.64 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutanoylamino)ethyl carbamate is sourced from PubChem (CID 83211423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).