propan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride

C11H20ClNO3 — CID 133060423

IUPACpropan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride
SMILESCC(C)OC(=O)C1CN(C)CCCC1=O.Cl
InChIInChI=1S/C11H19NO3.ClH/c1-8(2)15-11(14)9-7-12(3)6-4-5-10(9)13;/h8-9H,4-7H2,1-3H3;1H
InChIKeyNDYXWYVFQBEQPM-UHFFFAOYSA-N
MW249.74 g/mol
LogP1.27
Rot. Bonds2

About propan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride

propan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride (PubChem CID 133060423) has the molecular formula C11H20ClNO3 and a molecular weight of 249.74 g/mol. Its IUPAC name is propan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride
PubChem CID133060423
Molecular FormulaC11H20ClNO3
Molecular Weight249.74 g/mol
Exact Mass249.11
IUPAC Namepropan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride
SMILESCC(C)OC(=O)C1CN(C)CCCC1=O.Cl
InChIInChI=1S/C11H19NO3.ClH/c1-8(2)15-11(14)9-7-12(3)6-4-5-10(9)13;/h8-9H,4-7H2,1-3H3;1H
InChIKeyNDYXWYVFQBEQPM-UHFFFAOYSA-N
XLogP1.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride?
The IUPAC name of propan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride (CID 133060423) is propan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride.
What is the SMILES notation for propan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride?
The canonical SMILES for propan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride is CC(C)OC(=O)C1CN(C)CCCC1=O.Cl.
What is the InChIKey of propan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride?
The InChIKey is NDYXWYVFQBEQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3.ClH/c1-8(2)15-11(14)9-7-12(3)6-4-5-10(9)13;/h8-9H,4-7H2,1-3H3;1H.
What are the key properties of propan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride?
propan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride has a molecular weight of 249.74 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-methyl-4-oxoazepane-3-carboxylate;hydrochloride is sourced from PubChem (CID 133060423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).