2-(2-chloroethoxy)ethyl azepane-1-carboxylate

C11H20ClNO3 — CID 103970627

IUPAC2-(2-chloroethoxy)ethyl azepane-1-carboxylate
SMILESO=C(OCCOCCCl)N1CCCCCC1
InChIInChI=1S/C11H20ClNO3/c12-5-8-15-9-10-16-11(14)13-6-3-1-2-4-7-13/h1-10H2
InChIKeyAWHWWHYLAITYBC-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.25
Rot. Bonds5

About 2-(2-chloroethoxy)ethyl azepane-1-carboxylate

2-(2-chloroethoxy)ethyl azepane-1-carboxylate (PubChem CID 103970627) has the molecular formula C11H20ClNO3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 2-(2-chloroethoxy)ethyl azepane-1-carboxylate.

Molecular Properties

Compound Name2-(2-chloroethoxy)ethyl azepane-1-carboxylate
PubChem CID103970627
Molecular FormulaC11H20ClNO3
Molecular Weight249.74 g/mol
Exact Mass249.11
IUPAC Name2-(2-chloroethoxy)ethyl azepane-1-carboxylate
SMILESO=C(OCCOCCCl)N1CCCCCC1
InChIInChI=1S/C11H20ClNO3/c12-5-8-15-9-10-16-11(14)13-6-3-1-2-4-7-13/h1-10H2
InChIKeyAWHWWHYLAITYBC-UHFFFAOYSA-N
XLogP2.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.25
H-Bond Donors ≤ 50
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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Related Compounds

3-chloropropyl pyrrolidine-1-carboxylate
CID 103970586
5-chloropentyl azepane-1-carboxylate
CID 103970757
5-chloropentyl pyrrolidine-1-carboxylate
CID 103970759
2-aminoethyl piperidine-1-carboxylate
CID 58684414
propyl azepane-1-carboxylate
CID 91585333
2-cyclopropylethyl piperidine-1-carboxylate
CID 142778075
ethyl azacycloundecane-1-carboxylate
CID 67670496
3-hydroxypropyl pyrrolidine-1-carboxylate
CID 118095652
2-(2-methylprop-2-enoyloxy)ethyl pyrrolidine-1-carboxylate
CID 126725740
fluoromethyl piperidine-1-carboxylate
CID 141168732
5-bromopentyl piperidine-1-carboxylate
CID 103970657
4-methoxybutyl pyrrolidine-1-carboxylate
CID 172841954

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)ethyl azepane-1-carboxylate?
The IUPAC name of 2-(2-chloroethoxy)ethyl azepane-1-carboxylate (CID 103970627) is 2-(2-chloroethoxy)ethyl azepane-1-carboxylate.
What is the SMILES notation for 2-(2-chloroethoxy)ethyl azepane-1-carboxylate?
The canonical SMILES for 2-(2-chloroethoxy)ethyl azepane-1-carboxylate is O=C(OCCOCCCl)N1CCCCCC1.
What is the InChIKey of 2-(2-chloroethoxy)ethyl azepane-1-carboxylate?
The InChIKey is AWHWWHYLAITYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3/c12-5-8-15-9-10-16-11(14)13-6-3-1-2-4-7-13/h1-10H2.
What are the key properties of 2-(2-chloroethoxy)ethyl azepane-1-carboxylate?
2-(2-chloroethoxy)ethyl azepane-1-carboxylate has a molecular weight of 249.74 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)ethyl azepane-1-carboxylate is sourced from PubChem (CID 103970627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).