2-tert-butyl-1,4-diazepane-1-carboxylic acid

C10H20N2O2 — CID 54024721

IUPAC2-tert-butyl-1,4-diazepane-1-carboxylic acid
SMILESCC(C)(C)C1CNCCCN1C(=O)O
InChIInChI=1S/C10H20N2O2/c1-10(2,3)8-7-11-5-4-6-12(8)9(13)14/h8,11H,4-7H2,1-3H3,(H,13,14)
InChIKeyLBJDFLFSQAZCQK-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.37
Rot. Bonds

About 2-tert-butyl-1,4-diazepane-1-carboxylic acid

2-tert-butyl-1,4-diazepane-1-carboxylic acid (PubChem CID 54024721) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-tert-butyl-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1,4-diazepane-1-carboxylic acid
PubChem CID54024721
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Name2-tert-butyl-1,4-diazepane-1-carboxylic acid
SMILESCC(C)(C)C1CNCCCN1C(=O)O
InChIInChI=1S/C10H20N2O2/c1-10(2,3)8-7-11-5-4-6-12(8)9(13)14/h8,11H,4-7H2,1-3H3,(H,13,14)
InChIKeyLBJDFLFSQAZCQK-UHFFFAOYSA-N
XLogP1.37
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-1,4-diazepane-1-carboxylic acid (CID 54024721) is 2-tert-butyl-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1,4-diazepane-1-carboxylic acid is CC(C)(C)C1CNCCCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-1,4-diazepane-1-carboxylic acid?
The InChIKey is LBJDFLFSQAZCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-10(2,3)8-7-11-5-4-6-12(8)9(13)14/h8,11H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-tert-butyl-1,4-diazepane-1-carboxylic acid?
2-tert-butyl-1,4-diazepane-1-carboxylic acid has a molecular weight of 200.28 g/mol, XLogP of 1.37, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 54024721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).