ethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate

C12H22N2O3 — CID 102889466

IUPACethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate
SMILESCCOC(=O)C(C)CN1CCCN(C)C(=O)C1
InChIInChI=1S/C12H22N2O3/c1-4-17-12(16)10(2)8-14-7-5-6-13(3)11(15)9-14/h10H,4-9H2,1-3H3
InChIKeyPCZQTLSEAOYQQX-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.35
Rot. Bonds4

About ethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate

ethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate (PubChem CID 102889466) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate
PubChem CID102889466
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nameethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate
SMILESCCOC(=O)C(C)CN1CCCN(C)C(=O)C1
InChIInChI=1S/C12H22N2O3/c1-4-17-12(16)10(2)8-14-7-5-6-13(3)11(15)9-14/h10H,4-9H2,1-3H3
InChIKeyPCZQTLSEAOYQQX-UHFFFAOYSA-N
XLogP0.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate?
The IUPAC name of ethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate (CID 102889466) is ethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate?
The canonical SMILES for ethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate is CCOC(=O)C(C)CN1CCCN(C)C(=O)C1.
What is the InChIKey of ethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate?
The InChIKey is PCZQTLSEAOYQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-17-12(16)10(2)8-14-7-5-6-13(3)11(15)9-14/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate?
ethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate has a molecular weight of 242.32 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanoate is sourced from PubChem (CID 102889466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).