[(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate

C12H22N2O4 — CID 175316788

IUPAC[(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)NOC(=O)N1CCCCCC1
InChIInChI=1S/C12H22N2O4/c1-12(2,3)17-10(15)13-18-11(16)14-8-6-4-5-7-9-14/h4-9H2,1-3H3,(H,13,15)
InChIKeyVHQSQJUNNAVALA-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.44
Rot. Bonds

About [(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate

[(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate (PubChem CID 175316788) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is [(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate.

Molecular Properties

Compound Name[(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate
PubChem CID175316788
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name[(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)NOC(=O)N1CCCCCC1
InChIInChI=1S/C12H22N2O4/c1-12(2,3)17-10(15)13-18-11(16)14-8-6-4-5-7-9-14/h4-9H2,1-3H3,(H,13,15)
InChIKeyVHQSQJUNNAVALA-UHFFFAOYSA-N
XLogP2.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] piperidine-1-carboxylate
CID 91068339
tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate
CID 108864437
tert-butyl N-[1-(azepan-1-yl)-1-oxopropan-2-yl]carbamate
CID 24689322
tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate
CID 15418755
(1-amino-1-fluoroethyl) piperidine-1-carboxylate
CID 156636522
tert-butyl N-[3-(piperidine-1-carbonyl)cyclobutyl]carbamate
CID 158395553
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
CID 24688946

Frequently Asked Questions

What is the IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate?
The IUPAC name of [(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate (CID 175316788) is [(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate.
What is the SMILES notation for [(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate?
The canonical SMILES for [(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate is CC(C)(C)OC(=O)NOC(=O)N1CCCCCC1.
What is the InChIKey of [(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate?
The InChIKey is VHQSQJUNNAVALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)17-10(15)13-18-11(16)14-8-6-4-5-7-9-14/h4-9H2,1-3H3,(H,13,15).
What are the key properties of [(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate?
[(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpropan-2-yl)oxycarbonylamino] azepane-1-carboxylate is sourced from PubChem (CID 175316788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).