1-methyl-1,4-diazepane-6-carboxylic acid

C7H14N2O2 — CID 23090475

IUPAC1-methyl-1,4-diazepane-6-carboxylic acid
SMILESCN1CCNCC(C(=O)O)C1
InChIInChI=1S/C7H14N2O2/c1-9-3-2-8-4-6(5-9)7(10)11/h6,8H,2-5H2,1H3,(H,10,11)
InChIKeyLTLFMZCOIXULDS-UHFFFAOYSA-N
MW158.20 g/mol
LogP-0.78
Rot. Bonds1

About 1-methyl-1,4-diazepane-6-carboxylic acid

1-methyl-1,4-diazepane-6-carboxylic acid (PubChem CID 23090475) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-methyl-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-1,4-diazepane-6-carboxylic acid
PubChem CID23090475
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name1-methyl-1,4-diazepane-6-carboxylic acid
SMILESCN1CCNCC(C(=O)O)C1
InChIInChI=1S/C7H14N2O2/c1-9-3-2-8-4-6(5-9)7(10)11/h6,8H,2-5H2,1H3,(H,10,11)
InChIKeyLTLFMZCOIXULDS-UHFFFAOYSA-N
XLogP-0.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methylpyrrolidin-3-yl)-piperidin-3-ylmethanone
CID 116916955
[(6R)-1-methyl-1,4-diazepan-6-yl]methanol
CID 92669951
(3S)-1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 67923100
1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 12514711
[(6S)-1-methyl-1,4-diazepan-6-yl]methanol
CID 92669953
(7R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
CID 129416087
1-methylpiperazine-2-carboxylic acid;hydrochloride
CID 91989357
(4-methylpiperazin-1-yl)-[(3R)-pyrrolidin-3-yl]methanone
CID 94915356
N-[(1-methylpyrrolidin-3-yl)methyl]pyrrolidine-3-carboxamide
CID 63006550
6-methyl-1,4-diazepane-1-carboxylic acid
CID 90022052
methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate
CID 118068295
1,4,8,11-tetrazacyclotetradecane-6-carboxylic acid;tetrahydrochloride
CID 172994714

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-methyl-1,4-diazepane-6-carboxylic acid (CID 23090475) is 1-methyl-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-methyl-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-methyl-1,4-diazepane-6-carboxylic acid is CN1CCNCC(C(=O)O)C1.
What is the InChIKey of 1-methyl-1,4-diazepane-6-carboxylic acid?
The InChIKey is LTLFMZCOIXULDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-9-3-2-8-4-6(5-9)7(10)11/h6,8H,2-5H2,1H3,(H,10,11).
What are the key properties of 1-methyl-1,4-diazepane-6-carboxylic acid?
1-methyl-1,4-diazepane-6-carboxylic acid has a molecular weight of 158.20 g/mol, XLogP of -0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 23090475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).