tert-butyl 2-ethynylazepane-1-carboxylate

C13H21NO2 — CID 12003017

IUPACtert-butyl 2-ethynylazepane-1-carboxylate
SMILESC#CC1CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO2/c1-5-11-9-7-6-8-10-14(11)12(15)16-13(2,3)4/h1,11H,6-10H2,2-4H3
InChIKeyJCZWEEDPTMNLKU-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.80
Rot. Bonds

About tert-butyl 2-ethynylazepane-1-carboxylate

tert-butyl 2-ethynylazepane-1-carboxylate (PubChem CID 12003017) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl 2-ethynylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethynylazepane-1-carboxylate
PubChem CID12003017
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl 2-ethynylazepane-1-carboxylate
SMILESC#CC1CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO2/c1-5-11-9-7-6-8-10-14(11)12(15)16-13(2,3)4/h1,11H,6-10H2,2-4H3
InChIKeyJCZWEEDPTMNLKU-UHFFFAOYSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethynylazepane-1-carboxylate?
The IUPAC name of tert-butyl 2-ethynylazepane-1-carboxylate (CID 12003017) is tert-butyl 2-ethynylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethynylazepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethynylazepane-1-carboxylate is C#CC1CCCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethynylazepane-1-carboxylate?
The InChIKey is JCZWEEDPTMNLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-11-9-7-6-8-10-14(11)12(15)16-13(2,3)4/h1,11H,6-10H2,2-4H3.
What are the key properties of tert-butyl 2-ethynylazepane-1-carboxylate?
tert-butyl 2-ethynylazepane-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethynylazepane-1-carboxylate is sourced from PubChem (CID 12003017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).