2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid

C8H14N2O3 — CID 102889426

IUPAC2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid
SMILESCN1CCCN(CC(=O)O)CC1=O
InChIInChI=1S/C8H14N2O3/c1-9-3-2-4-10(5-7(9)11)6-8(12)13/h2-6H2,1H3,(H,12,13)
InChIKeyDQLYFTMWMGHKQB-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.76
Rot. Bonds2

About 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid

2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid (PubChem CID 102889426) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid
PubChem CID102889426
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid
SMILESCN1CCCN(CC(=O)O)CC1=O
InChIInChI=1S/C8H14N2O3/c1-9-3-2-4-10(5-7(9)11)6-8(12)13/h2-6H2,1H3,(H,12,13)
InChIKeyDQLYFTMWMGHKQB-UHFFFAOYSA-N
XLogP-0.76
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methyl-3-oxopiperazin-1-yl)acetic acid
CID 55263568
5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid
CID 102889464
4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one
CID 102889641
1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one
CID 102889618
4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889587
1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one
CID 102889650
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
1-methyl-4-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]piperazin-2-one
CID 127979460
2-(3-oxopiperidin-1-yl)acetic acid
CID 13171985
4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889619
4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889579
4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one
CID 126986118

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid?
The IUPAC name of 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid (CID 102889426) is 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid.
What is the SMILES notation for 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid?
The canonical SMILES for 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid is CN1CCCN(CC(=O)O)CC1=O.
What is the InChIKey of 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid?
The InChIKey is DQLYFTMWMGHKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-9-3-2-4-10(5-7(9)11)6-8(12)13/h2-6H2,1H3,(H,12,13).
What are the key properties of 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid?
2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid has a molecular weight of 186.21 g/mol, XLogP of -0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid is sourced from PubChem (CID 102889426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).