ethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate

C10H18N2O3 — CID 95203870

IUPACethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCC(=O)NC[C@@H]1C
InChIInChI=1S/C10H18N2O3/c1-3-15-10(14)7-12-5-4-9(13)11-6-8(12)2/h8H,3-7H2,1-2H3,(H,11,13)/t8-/m0/s1
InChIKeyUAHFSKXHLQBBKL-QMMMGPOBSA-N
MW214.26 g/mol
LogP-0.24
Rot. Bonds3

About ethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate

ethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate (PubChem CID 95203870) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate
PubChem CID95203870
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Nameethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate
SMILESCCOC(=O)CN1CCC(=O)NC[C@@H]1C
InChIInChI=1S/C10H18N2O3/c1-3-15-10(14)7-12-5-4-9(13)11-6-8(12)2/h8H,3-7H2,1-2H3,(H,11,13)/t8-/m0/s1
InChIKeyUAHFSKXHLQBBKL-QMMMGPOBSA-N
XLogP-0.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate (CID 95203870) is ethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate is CCOC(=O)CN1CCC(=O)NC[C@@H]1C.
What is the InChIKey of ethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate?
The InChIKey is UAHFSKXHLQBBKL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-3-15-10(14)7-12-5-4-9(13)11-6-8(12)2/h8H,3-7H2,1-2H3,(H,11,13)/t8-/m0/s1.
What are the key properties of ethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate?
ethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate has a molecular weight of 214.26 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-methyl-5-oxo-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 95203870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).