3,4-dimethyl-1,4-diazepane-1-carboxylic acid

C8H16N2O2 — CID 115102304

IUPAC3,4-dimethyl-1,4-diazepane-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCCN1C
InChIInChI=1S/C8H16N2O2/c1-7-6-10(8(11)12)5-3-4-9(7)2/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyJRPRMLBHUMMABS-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.69
Rot. Bonds

About 3,4-dimethyl-1,4-diazepane-1-carboxylic acid

3,4-dimethyl-1,4-diazepane-1-carboxylic acid (PubChem CID 115102304) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 3,4-dimethyl-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-1,4-diazepane-1-carboxylic acid
PubChem CID115102304
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name3,4-dimethyl-1,4-diazepane-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCCN1C
InChIInChI=1S/C8H16N2O2/c1-7-6-10(8(11)12)5-3-4-9(7)2/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyJRPRMLBHUMMABS-UHFFFAOYSA-N
XLogP0.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methylpiperidine-1-carboxylic acid
CID 22047728
(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid
CID 68968098
cis-(1S,2R)-2-(3,4-dimethylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 114092330
ethane;(2R)-1,2,4-trimethyl-1,4-diazepane
CID 142347964
4-cycloheptyl-3-methylpiperazine-1-carboxylic acid
CID 146188408
3-sulfanylpiperidine-1-carboxylic acid
CID 91332404
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 155332143
3-(methoxycarbonylamino)piperidine-1-carboxylic acid
CID 174735066
4-(3,4-dimethylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63783353
(3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid
CID 68807533
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one
CID 167089469
(3R)-3-(propan-2-ylamino)piperidine-1-carboxylic acid
CID 67330926

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 3,4-dimethyl-1,4-diazepane-1-carboxylic acid (CID 115102304) is 3,4-dimethyl-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-1,4-diazepane-1-carboxylic acid is CC1CN(C(=O)O)CCCN1C.
What is the InChIKey of 3,4-dimethyl-1,4-diazepane-1-carboxylic acid?
The InChIKey is JRPRMLBHUMMABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-7-6-10(8(11)12)5-3-4-9(7)2/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3,4-dimethyl-1,4-diazepane-1-carboxylic acid?
3,4-dimethyl-1,4-diazepane-1-carboxylic acid has a molecular weight of 172.23 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 115102304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).