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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Related Compounds

N-Acetyl-ala-ala-ala-methylester
CID 5462473
Methyl 2-{2-[2-(acetylamino)propanoylamino]propanoylamino}propanoate
CID 100120
1-Tert-butyl 3-methyl 1,4-diazepane-1,3-dicarboxylate
CID 46839494
1-(2-Methoxyethyl)-1,4-diazepan-2-one
CID 65362069
N-(N-L-Alanyl-L-alanyl)-O-methyl-L-alanine monoacetate
CID 541978
ethyl 2-[N-methyl-3-(methylamino)propanamido]acetate hydrochloride
CID 155858457
Ethyl 2-(3-(dimethylamino)propanamido)acetate hydrochloride
CID 155858467
1-(1,1-Dimethylethyl) 3-ethyl hexahydro-1H-1,4-diazepine-1,3-dicarboxylate
CID 72734269
methyl (2R)-2-[[(2R)-1,4-diacetylpiperazine-2-carbonyl]amino]propanoate
CID 7663697
l-Alanyl-l-alanyl-l-alanine methyl ester
CID 6097192
l-Alanylglycine ethyl ester
CID 10725907
Ethyl (2S)-2-[(2S)-2-aminopropanamido]propanoate
CID 14331237

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).