methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate

C11H20N2O3 — CID 60699890

IUPACmethyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate
SMILESCOC(=O)CCN1CCCN(C(C)=O)CC1
InChIInChI=1S/C11H20N2O3/c1-10(14)13-6-3-5-12(8-9-13)7-4-11(15)16-2/h3-9H2,1-2H3
InChIKeyAZMFRCKVTKYNTC-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.10
Rot. Bonds3

About methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate

methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate (PubChem CID 60699890) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate
PubChem CID60699890
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Namemethyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate
SMILESCOC(=O)CCN1CCCN(C(C)=O)CC1
InChIInChI=1S/C11H20N2O3/c1-10(14)13-6-3-5-12(8-9-13)7-4-11(15)16-2/h3-9H2,1-2H3
InChIKeyAZMFRCKVTKYNTC-UHFFFAOYSA-N
XLogP0.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132
methyl 3-piperidin-1-ylpropanoate;hydrochloride
CID 22077061
methyl 3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanoate
CID 113221897
6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one
CID 55003112
methyl 3-[4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-1-yl]propanoate
CID 79166118
methyl 3-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]propanoate
CID 113221901
propan-2-yl 4-(3-methoxy-3-oxopropyl)piperazine-1-carboxylate
CID 115536096
methyl 3-[4-[(Z)-2-methylpent-2-enoyl]piperazin-1-yl]propanoate
CID 78983790
methyl 3-[4-(cyclopentylcarbamoyl)piperazin-1-yl]propanoate
CID 78973033
methyl 3-[4-(2,2-dimethylbutanoyl)piperazin-1-yl]propanoate
CID 78918272
methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate
CID 115534236

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate?
The IUPAC name of methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate (CID 60699890) is methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate.
What is the SMILES notation for methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate?
The canonical SMILES for methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate is COC(=O)CCN1CCCN(C(C)=O)CC1.
What is the InChIKey of methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate?
The InChIKey is AZMFRCKVTKYNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-10(14)13-6-3-5-12(8-9-13)7-4-11(15)16-2/h3-9H2,1-2H3.
What are the key properties of methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate?
methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate has a molecular weight of 228.29 g/mol, XLogP of 0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetyl-1,4-diazepan-1-yl)propanoate is sourced from PubChem (CID 60699890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).