1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate

C14H22ClNO5 — CID 132529873

IUPAC1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate
SMILESCCOC(=O)C1(Cl)CCN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C14H22ClNO5/c1-5-20-11(18)14(15)7-9-16(8-6-10(14)17)12(19)21-13(2,3)4/h5-9H2,1-4H3
InChIKeyZTDZDPZDSPNRTQ-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.13
Rot. Bonds2

About 1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate (PubChem CID 132529873) has the molecular formula C14H22ClNO5 and a molecular weight of 319.79 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate
PubChem CID132529873
Molecular FormulaC14H22ClNO5
Molecular Weight319.79 g/mol
Exact Mass319.12
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate
SMILESCCOC(=O)C1(Cl)CCN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C14H22ClNO5/c1-5-20-11(18)14(15)7-9-16(8-6-10(14)17)12(19)21-13(2,3)4/h5-9H2,1-4H3
InChIKeyZTDZDPZDSPNRTQ-UHFFFAOYSA-N
XLogP2.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate (CID 132529873) is 1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate is CCOC(=O)C1(Cl)CCN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate?
The InChIKey is ZTDZDPZDSPNRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO5/c1-5-20-11(18)14(15)7-9-16(8-6-10(14)17)12(19)21-13(2,3)4/h5-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate has a molecular weight of 319.79 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-chloro-5-oxoazepane-1,4-dicarboxylate is sourced from PubChem (CID 132529873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).