tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate

C13H23NO4 — CID 83488579

IUPACtert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=O)C(CCO)C1
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-7-4-5-11(16)10(9-14)6-8-15/h10,15H,4-9H2,1-3H3
InChIKeyQAPUZNSEGFSSGF-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.59
Rot. Bonds2

About tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate

tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate (PubChem CID 83488579) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate
PubChem CID83488579
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(=O)C(CCO)C1
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-7-4-5-11(16)10(9-14)6-8-15/h10,15H,4-9H2,1-3H3
InChIKeyQAPUZNSEGFSSGF-UHFFFAOYSA-N
XLogP1.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-amino-4-oxoazepane-1-carboxylate
CID 75355418
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
tert-butyl 3-(3-methylbutyl)-4-oxopiperidine-1-carboxylate
CID 114451438
tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate
CID 114451458
tert-butyl 3-(cyclobutylmethyl)-4-oxopiperidine-1-carboxylate
CID 114451411
tert-butyl 3-methyl-4-oxoazepane-1-carboxylate;hydrochloride
CID 133063383
tert-butyl 3-(3-methylbut-3-enyl)-4-oxopiperidine-1-carboxylate
CID 114473100
tert-butyl 4-oxo-3-(2-propoxyethyl)piperidine-1-carboxylate
CID 106454396
tert-butyl 3-(2-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451413
tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 67334474
tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate
CID 114451440
tert-butyl 4-oxo-3-[2-(oxolan-2-yl)ethyl]piperidine-1-carboxylate
CID 114451455

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate (CID 83488579) is tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(=O)C(CCO)C1.
What is the InChIKey of tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate?
The InChIKey is QAPUZNSEGFSSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-7-4-5-11(16)10(9-14)6-8-15/h10,15H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate?
tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxyethyl)-4-oxoazepane-1-carboxylate is sourced from PubChem (CID 83488579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).