3-(3,4-dimethyl-2-oxo-1,4-diazepan-1-yl)propanoic acid

C10H18N2O3 — CID 115102279

IUPAC3-(3,4-dimethyl-2-oxo-1,4-diazepan-1-yl)propanoic acid
SMILESCC1C(=O)N(CCC(=O)O)CCCN1C
InChIInChI=1S/C10H18N2O3/c1-8-10(15)12(7-4-9(13)14)6-3-5-11(8)2/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyRDTHYRVUFBZMNG-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.01
Rot. Bonds3

About 3-(3,4-dimethyl-2-oxo-1,4-diazepan-1-yl)propanoic acid

3-(3,4-dimethyl-2-oxo-1,4-diazepan-1-yl)propanoic acid (PubChem CID 115102279) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-(3,4-dimethyl-2-oxo-1,4-diazepan-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethyl-2-oxo-1,4-diazepan-1-yl)propanoic acid
PubChem CID115102279
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name3-(3,4-dimethyl-2-oxo-1,4-diazepan-1-yl)propanoic acid
SMILESCC1C(=O)N(CCC(=O)O)CCCN1C
InChIInChI=1S/C10H18N2O3/c1-8-10(15)12(7-4-9(13)14)6-3-5-11(8)2/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyRDTHYRVUFBZMNG-UHFFFAOYSA-N
XLogP0.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyl-2-oxo-1,4-diazepan-1-yl)propanoic acid?
The IUPAC name of 3-(3,4-dimethyl-2-oxo-1,4-diazepan-1-yl)propanoic acid (CID 115102279) is 3-(3,4-dimethyl-2-oxo-1,4-diazepan-1-yl)propanoic acid.
What is the SMILES notation for 3-(3,4-dimethyl-2-oxo-1,4-diazepan-1-yl)propanoic acid?
The canonical SMILES for 3-(3,4-dimethyl-2-oxo-1,4-diazepan-1-yl)propanoic acid is CC1C(=O)N(CCC(=O)O)CCCN1C.
What is the InChIKey of 3-(3,4-dimethyl-2-oxo-1,4-diazepan-1-yl)propanoic acid?
The InChIKey is RDTHYRVUFBZMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-8-10(15)12(7-4-9(13)14)6-3-5-11(8)2/h8H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 3-(3,4-dimethyl-2-oxo-1,4-diazepan-1-yl)propanoic acid?
3-(3,4-dimethyl-2-oxo-1,4-diazepan-1-yl)propanoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-2-oxo-1,4-diazepan-1-yl)propanoic acid is sourced from PubChem (CID 115102279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).