3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid

C13H22N2O5 — CID 166731741

IUPAC3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C=O)CCCCN(C(=O)O)C1
InChIInChI=1S/C13H22N2O5/c1-12(2,3)20-10(17)14-13(9-16)6-4-5-7-15(8-13)11(18)19/h9H,4-8H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyGLFSZLJKZHPWDF-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.61
Rot. Bonds2

About 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid

3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid (PubChem CID 166731741) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid.

Molecular Properties

Compound Name3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid
PubChem CID166731741
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C=O)CCCCN(C(=O)O)C1
InChIInChI=1S/C13H22N2O5/c1-12(2,3)20-10(17)14-13(9-16)6-4-5-7-15(8-13)11(18)19/h9H,4-8H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyGLFSZLJKZHPWDF-UHFFFAOYSA-N
XLogP1.61
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 157326734
tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 155145608
tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 91293253
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 154499622
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid
CID 122604946
1-(cyclobutanecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319600
tert-butyl N-(1-formylcyclopropyl)carbamate;methyl 1-(methylamino)cyclopropane-1-carboxylate
CID 178168035
3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 154499539
[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctyl] formate
CID 135186594
[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate
CID 57097698
tert-butyl 2,2,2-trifluoroacetate;piperidine-1-carboxylic acid
CID 141216999

Frequently Asked Questions

What is the IUPAC name of 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid?
The IUPAC name of 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid (CID 166731741) is 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid.
What is the SMILES notation for 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid?
The canonical SMILES for 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid is CC(C)(C)OC(=O)NC1(C=O)CCCCN(C(=O)O)C1.
What is the InChIKey of 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid?
The InChIKey is GLFSZLJKZHPWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-12(2,3)20-10(17)14-13(9-16)6-4-5-7-15(8-13)11(18)19/h9H,4-8H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid?
3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid is sourced from PubChem (CID 166731741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).