4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid

C12H22N2O4 — CID 44607608

IUPAC4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(N)(C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-11(2,3)18-10(17)14-7-4-5-12(13,6-8-14)9(15)16/h4-8,13H2,1-3H3,(H,15,16)
InChIKeyXJKKMBFTRRPPKZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.19
Rot. Bonds1

About 4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid

4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid (PubChem CID 44607608) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid
PubChem CID44607608
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(N)(C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-11(2,3)18-10(17)14-7-4-5-12(13,6-8-14)9(15)16/h4-8,13H2,1-3H3,(H,15,16)
InChIKeyXJKKMBFTRRPPKZ-UHFFFAOYSA-N
XLogP1.19
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 26601059
tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate
CID 123170075
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 2-amino-2-(hydroxymethyl)-7-azaspiro[2.6]nonane-7-carboxylate
CID 84712733
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
CID 56698914
tert-butyl (3S)-3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 96892899
tert-butyl 3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82662965
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid?
The IUPAC name of 4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid (CID 44607608) is 4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid.
What is the SMILES notation for 4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid?
The canonical SMILES for 4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(N)(C(=O)O)CC1.
What is the InChIKey of 4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid?
The InChIKey is XJKKMBFTRRPPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2,3)18-10(17)14-7-4-5-12(13,6-8-14)9(15)16/h4-8,13H2,1-3H3,(H,15,16).
What are the key properties of 4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid?
4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid is sourced from PubChem (CID 44607608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).