7-methyl-1,4-diazepane-1-carboxylic acid

C7H14N2O2 — CID 91184881

IUPAC7-methyl-1,4-diazepane-1-carboxylic acid
SMILESCC1CCNCCN1C(=O)O
InChIInChI=1S/C7H14N2O2/c1-6-2-3-8-4-5-9(6)7(10)11/h6,8H,2-5H2,1H3,(H,10,11)
InChIKeyBRSUKQSIVIMTIR-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.35
Rot. Bonds

About 7-methyl-1,4-diazepane-1-carboxylic acid

7-methyl-1,4-diazepane-1-carboxylic acid (PubChem CID 91184881) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 7-methyl-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name7-methyl-1,4-diazepane-1-carboxylic acid
PubChem CID91184881
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name7-methyl-1,4-diazepane-1-carboxylic acid
SMILESCC1CCNCCN1C(=O)O
InChIInChI=1S/C7H14N2O2/c1-6-2-3-8-4-5-9(6)7(10)11/h6,8H,2-5H2,1H3,(H,10,11)
InChIKeyBRSUKQSIVIMTIR-UHFFFAOYSA-N
XLogP0.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 7-methyl-1,4-diazepane-1-carboxylic acid (CID 91184881) is 7-methyl-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 7-methyl-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 7-methyl-1,4-diazepane-1-carboxylic acid is CC1CCNCCN1C(=O)O.
What is the InChIKey of 7-methyl-1,4-diazepane-1-carboxylic acid?
The InChIKey is BRSUKQSIVIMTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-6-2-3-8-4-5-9(6)7(10)11/h6,8H,2-5H2,1H3,(H,10,11).
What are the key properties of 7-methyl-1,4-diazepane-1-carboxylic acid?
7-methyl-1,4-diazepane-1-carboxylic acid has a molecular weight of 158.20 g/mol, XLogP of 0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 91184881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).