propyl azepane-1-carboxylate

C10H19NO2 — CID 91585333

IUPACpropyl azepane-1-carboxylate
SMILESCCCOC(=O)N1CCCCCC1
InChIInChI=1S/C10H19NO2/c1-2-9-13-10(12)11-7-5-3-4-6-8-11/h2-9H2,1H3
InChIKeyBSLIEMXQSMUFAW-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.41
Rot. Bonds2

About propyl azepane-1-carboxylate

propyl azepane-1-carboxylate (PubChem CID 91585333) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is propyl azepane-1-carboxylate.

Molecular Properties

Compound Namepropyl azepane-1-carboxylate
PubChem CID91585333
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namepropyl azepane-1-carboxylate
SMILESCCCOC(=O)N1CCCCCC1
InChIInChI=1S/C10H19NO2/c1-2-9-13-10(12)11-7-5-3-4-6-8-11/h2-9H2,1H3
InChIKeyBSLIEMXQSMUFAW-UHFFFAOYSA-N
XLogP2.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl azacycloundecane-1-carboxylate
CID 67670496
2-aminoethyl piperidine-1-carboxylate
CID 58684414
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
propyl piperidine-1-carboperoxoate
CID 140533006
propyl 2-pyrrolidin-1-ylprop-2-enoate
CID 146541157
ethyl azetidine-1-carboxylate
CID 14088501
propyl 4-sulfanylpiperidine-1-carboxylate
CID 142541970
ethane;propyl 4-prop-2-ynylpiperazine-1-carboxylate
CID 143179538
butyl aziridine-1-carboxylate
CID 12641
2-cyclopropylethyl piperidine-1-carboxylate
CID 142778075
4-methoxybutyl pyrrolidine-1-carboxylate
CID 172841954
3-hydroxypropyl pyrrolidine-1-carboxylate
CID 118095652

Frequently Asked Questions

What is the IUPAC name of propyl azepane-1-carboxylate?
The IUPAC name of propyl azepane-1-carboxylate (CID 91585333) is propyl azepane-1-carboxylate.
What is the SMILES notation for propyl azepane-1-carboxylate?
The canonical SMILES for propyl azepane-1-carboxylate is CCCOC(=O)N1CCCCCC1.
What is the InChIKey of propyl azepane-1-carboxylate?
The InChIKey is BSLIEMXQSMUFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-2-9-13-10(12)11-7-5-3-4-6-8-11/h2-9H2,1H3.
What are the key properties of propyl azepane-1-carboxylate?
propyl azepane-1-carboxylate has a molecular weight of 185.27 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl azepane-1-carboxylate is sourced from PubChem (CID 91585333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).