1-methyl-1,4-diazepane-2-carboxylic acid

C7H14N2O2 — CID 23090542

IUPAC1-methyl-1,4-diazepane-2-carboxylic acid
SMILESCN1CCCNCC1C(=O)O
InChIInChI=1S/C7H14N2O2/c1-9-4-2-3-8-5-6(9)7(10)11/h6,8H,2-5H2,1H3,(H,10,11)
InChIKeyDPWPIAHRDAILOP-UHFFFAOYSA-N
MW158.20 g/mol
LogP-0.64
Rot. Bonds1

About 1-methyl-1,4-diazepane-2-carboxylic acid

1-methyl-1,4-diazepane-2-carboxylic acid (PubChem CID 23090542) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-methyl-1,4-diazepane-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-1,4-diazepane-2-carboxylic acid
PubChem CID23090542
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name1-methyl-1,4-diazepane-2-carboxylic acid
SMILESCN1CCCNCC1C(=O)O
InChIInChI=1S/C7H14N2O2/c1-9-4-2-3-8-5-6(9)7(10)11/h6,8H,2-5H2,1H3,(H,10,11)
InChIKeyDPWPIAHRDAILOP-UHFFFAOYSA-N
XLogP-0.64
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 ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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1-methylpyrrolidine-2-carboxylic acid;hydrate
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1-methylpiperazine-2-carboxamide;dihydrochloride
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hydron;1-methylpiperidine-2-carboxylic acid;chloride
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(2R)-1-methylpiperidine-2-carboxylic acid;1-[(2R)-1-methylpiperidin-2-yl]ethanone
CID 160589871
1-piperazin-1-ylpiperazine-2-carboxylic acid
CID 175298820
propan-2-yl 1-methylpiperazine-2-carboxylate
CID 175918084
(3R)-4-methylmorpholine-3-carboxylic acid
CID 66864905
N-methoxy-N,1-dimethylpiperazine-2-carboxamide
CID 58137843

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,4-diazepane-2-carboxylic acid?
The IUPAC name of 1-methyl-1,4-diazepane-2-carboxylic acid (CID 23090542) is 1-methyl-1,4-diazepane-2-carboxylic acid.
What is the SMILES notation for 1-methyl-1,4-diazepane-2-carboxylic acid?
The canonical SMILES for 1-methyl-1,4-diazepane-2-carboxylic acid is CN1CCCNCC1C(=O)O.
What is the InChIKey of 1-methyl-1,4-diazepane-2-carboxylic acid?
The InChIKey is DPWPIAHRDAILOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-9-4-2-3-8-5-6(9)7(10)11/h6,8H,2-5H2,1H3,(H,10,11).
What are the key properties of 1-methyl-1,4-diazepane-2-carboxylic acid?
1-methyl-1,4-diazepane-2-carboxylic acid has a molecular weight of 158.20 g/mol, XLogP of -0.64, 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-2-carboxylic acid is sourced from PubChem (CID 23090542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).