4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C13H24N2O3 — CID 61405418

IUPAC4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N1CCCNCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-10(2)13(3,12(17)18)9-11(16)15-7-4-5-14-6-8-15/h10,14H,4-9H2,1-3H3,(H,17,18)
InChIKeyRXANOYHRZYCSSO-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.95
Rot. Bonds4

About 4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 61405418) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID61405418
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N1CCCNCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-10(2)13(3,12(17)18)9-11(16)15-7-4-5-14-6-8-15/h10,14H,4-9H2,1-3H3,(H,17,18)
InChIKeyRXANOYHRZYCSSO-UHFFFAOYSA-N
XLogP0.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-4-(4-methylpiperidin-1-yl)-4-oxo-2-propan-2-ylbutanoic acid
CID 43437317
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 107214384
(3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one
CID 93256894
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide
CID 119416513
4-(4-ethyl-4-methylpiperidin-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 63160617
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
CID 66230148
1-(1,4-diazepan-1-yl)-2,2,4-trimethylpentan-1-one;hydrochloride
CID 119415827
5-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 82848388
6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469
1,5-diazocane-1-carboxylic acid
CID 141313557

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 61405418) is 4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)N1CCCNCC1)C(=O)O.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is RXANOYHRZYCSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10(2)13(3,12(17)18)9-11(16)15-7-4-5-14-6-8-15/h10,14H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 61405418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).