pentan-2-yl azepane-2-carboxylate

C12H23NO2 — CID 102982576

IUPACpentan-2-yl azepane-2-carboxylate
SMILESCCCC(C)OC(=O)C1CCCCCN1
InChIInChI=1S/C12H23NO2/c1-3-7-10(2)15-12(14)11-8-5-4-6-9-13-11/h10-11,13H,3-9H2,1-2H3
InChIKeyGGWMDTGDDWVSAH-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.25
Rot. Bonds4

About pentan-2-yl azepane-2-carboxylate

pentan-2-yl azepane-2-carboxylate (PubChem CID 102982576) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is pentan-2-yl azepane-2-carboxylate.

Molecular Properties

Compound Namepentan-2-yl azepane-2-carboxylate
PubChem CID102982576
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namepentan-2-yl azepane-2-carboxylate
SMILESCCCC(C)OC(=O)C1CCCCCN1
InChIInChI=1S/C12H23NO2/c1-3-7-10(2)15-12(14)11-8-5-4-6-9-13-11/h10-11,13H,3-9H2,1-2H3
InChIKeyGGWMDTGDDWVSAH-UHFFFAOYSA-N
XLogP2.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

pentan-2-yl piperidine-2-carboxylate
CID 102982469
propan-2-yl (2R)-piperidine-2-carboxylate
CID 10197895
tetradecan-7-yl piperidine-2-carboxylate
CID 167096260
1-ethoxypropan-2-yl (2S)-pyrrolidine-2-carboxylate
CID 103489156
1,3-diethoxypropan-2-yl (2S)-piperidine-2-carboxylate
CID 59049625
propyl piperidine-2-carboxylate
CID 43248024
ethyl 2-(azepane-2-carbonylamino)propanoate
CID 64564630
butyl (2S)-piperidine-2-carboxylate
CID 54130362
hexyl azocane-2-carboxylate
CID 114239843
N-(2-methoxypropyl)azepane-2-carboxamide
CID 102694927
(2R)-N-(2-hydroxypentyl)piperidine-2-carboxamide
CID 103811163
N-(3-methylpentan-2-yl)azepane-2-carboxamide
CID 64564622

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl azepane-2-carboxylate?
The IUPAC name of pentan-2-yl azepane-2-carboxylate (CID 102982576) is pentan-2-yl azepane-2-carboxylate.
What is the SMILES notation for pentan-2-yl azepane-2-carboxylate?
The canonical SMILES for pentan-2-yl azepane-2-carboxylate is CCCC(C)OC(=O)C1CCCCCN1.
What is the InChIKey of pentan-2-yl azepane-2-carboxylate?
The InChIKey is GGWMDTGDDWVSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-7-10(2)15-12(14)11-8-5-4-6-9-13-11/h10-11,13H,3-9H2,1-2H3.
What are the key properties of pentan-2-yl azepane-2-carboxylate?
pentan-2-yl azepane-2-carboxylate has a molecular weight of 213.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl azepane-2-carboxylate is sourced from PubChem (CID 102982576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).