2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate

C10H19ClN2O3 — CID 108570931

IUPAC2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate
SMILESCC(C)CC(=O)NCCNC(=O)OCCCl
InChIInChI=1S/C10H19ClN2O3/c1-8(2)7-9(14)12-4-5-13-10(15)16-6-3-11/h8H,3-7H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyGFLVEGZLXUOPGN-UHFFFAOYSA-N
MW250.73 g/mol
LogP1.11
Rot. Bonds7

About 2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate

2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate (PubChem CID 108570931) has the molecular formula C10H19ClN2O3 and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate
PubChem CID108570931
Molecular FormulaC10H19ClN2O3
Molecular Weight250.73 g/mol
Exact Mass250.11
IUPAC Name2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate
SMILESCC(C)CC(=O)NCCNC(=O)OCCCl
InChIInChI=1S/C10H19ClN2O3/c1-8(2)7-9(14)12-4-5-13-10(15)16-6-3-11/h8H,3-7H2,1-2H3,(H,12,14)(H,13,15)
InChIKeyGFLVEGZLXUOPGN-UHFFFAOYSA-N
XLogP1.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 51.11
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-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate?
The IUPAC name of 2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate (CID 108570931) is 2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate?
The canonical SMILES for 2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate is CC(C)CC(=O)NCCNC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate?
The InChIKey is GFLVEGZLXUOPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN2O3/c1-8(2)7-9(14)12-4-5-13-10(15)16-6-3-11/h8H,3-7H2,1-2H3,(H,12,14)(H,13,15).
What are the key properties of 2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate?
2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate has a molecular weight of 250.73 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[2-(3-methylbutanoylamino)ethyl]carbamate is sourced from PubChem (CID 108570931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).