ethyl (3S)-3-formamido-2-oxoazepane-1-carboxylate

C10H16N2O4 — CID 87870068

IUPACethyl (3S)-3-formamido-2-oxoazepane-1-carboxylate
SMILESCCOC(=O)N1CCCC[C@H](NC=O)C1=O
InChIInChI=1S/C10H16N2O4/c1-2-16-10(15)12-6-4-3-5-8(9(12)14)11-7-13/h7-8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1
InChIKeyQIQZFFUJTRNANZ-QMMMGPOBSA-N
MW228.25 g/mol
LogP0.27
Rot. Bonds3

About ethyl (3S)-3-formamido-2-oxoazepane-1-carboxylate

ethyl (3S)-3-formamido-2-oxoazepane-1-carboxylate (PubChem CID 87870068) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl (3S)-3-formamido-2-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-formamido-2-oxoazepane-1-carboxylate
PubChem CID87870068
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Nameethyl (3S)-3-formamido-2-oxoazepane-1-carboxylate
SMILESCCOC(=O)N1CCCC[C@H](NC=O)C1=O
InChIInChI=1S/C10H16N2O4/c1-2-16-10(15)12-6-4-3-5-8(9(12)14)11-7-13/h7-8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1
InChIKeyQIQZFFUJTRNANZ-QMMMGPOBSA-N
XLogP0.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-formamido-2-oxoazepane-1-carboxylate?
The IUPAC name of ethyl (3S)-3-formamido-2-oxoazepane-1-carboxylate (CID 87870068) is ethyl (3S)-3-formamido-2-oxoazepane-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-formamido-2-oxoazepane-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-formamido-2-oxoazepane-1-carboxylate is CCOC(=O)N1CCCC[C@H](NC=O)C1=O.
What is the InChIKey of ethyl (3S)-3-formamido-2-oxoazepane-1-carboxylate?
The InChIKey is QIQZFFUJTRNANZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-2-16-10(15)12-6-4-3-5-8(9(12)14)11-7-13/h7-8H,2-6H2,1H3,(H,11,13)/t8-/m0/s1.
What are the key properties of ethyl (3S)-3-formamido-2-oxoazepane-1-carboxylate?
ethyl (3S)-3-formamido-2-oxoazepane-1-carboxylate has a molecular weight of 228.25 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-formamido-2-oxoazepane-1-carboxylate is sourced from PubChem (CID 87870068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).