5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid

C11H20N2O3 — CID 102889464

IUPAC5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid
SMILESCN1CCCN(CCCCC(=O)O)CC1=O
InChIInChI=1S/C11H20N2O3/c1-12-6-4-8-13(9-10(12)14)7-3-2-5-11(15)16/h2-9H2,1H3,(H,15,16)
InChIKeyYTTULAWYRCEIHU-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.41
Rot. Bonds5

About 5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid

5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid (PubChem CID 102889464) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid
PubChem CID102889464
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid
SMILESCN1CCCN(CCCCC(=O)O)CC1=O
InChIInChI=1S/C11H20N2O3/c1-12-6-4-8-13(9-10(12)14)7-3-2-5-11(15)16/h2-9H2,1H3,(H,15,16)
InChIKeyYTTULAWYRCEIHU-UHFFFAOYSA-N
XLogP0.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one
CID 102889650
2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid
CID 102889426
6-(4-methyl-3-oxo-1,4-diazepan-1-yl)hexanehydrazide
CID 102892888
4-(3-iodopropyl)-1-methyl-1,4-diazepan-2-one
CID 126986118
5-(4-methyl-3-oxopiperazin-1-yl)pentanehydrazide
CID 64693968
4-(3,3-dimethyl-2-oxobutyl)-1-methyl-1,4-diazepan-2-one
CID 102889641
2-(4-methyl-3-oxopiperazin-1-yl)acetic acid
CID 55263568
6-(aziridin-1-yl)hexanoic acid
CID 141385441
4-butyl-1-methylpiperazin-2-one
CID 117005150
5-(1,4-diazepan-1-yl)pentanoic acid
CID 61397954
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide
CID 102889121
methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate
CID 102889480

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid?
The IUPAC name of 5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid (CID 102889464) is 5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid.
What is the SMILES notation for 5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid?
The canonical SMILES for 5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid is CN1CCCN(CCCCC(=O)O)CC1=O.
What is the InChIKey of 5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid?
The InChIKey is YTTULAWYRCEIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-12-6-4-8-13(9-10(12)14)7-3-2-5-11(15)16/h2-9H2,1H3,(H,15,16).
What are the key properties of 5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid?
5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-3-oxo-1,4-diazepan-1-yl)pentanoic acid is sourced from PubChem (CID 102889464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).