dimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate

C14H21NO4 — CID 101436943

IUPACdimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OC)(C(=O)OC)N1CCCCCC1
InChIInChI=1S/C14H21NO4/c1-4-9-14(12(16)18-2,13(17)19-3)15-10-7-5-6-8-11-15/h1H,5-11H2,2-3H3
InChIKeyFQZZBDSGXBZHKL-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.97
Rot. Bonds4

About dimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate

dimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate (PubChem CID 101436943) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is dimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate
PubChem CID101436943
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namedimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate
SMILESC#CCC(C(=O)OC)(C(=O)OC)N1CCCCCC1
InChIInChI=1S/C14H21NO4/c1-4-9-14(12(16)18-2,13(17)19-3)15-10-7-5-6-8-11-15/h1H,5-11H2,2-3H3
InChIKeyFQZZBDSGXBZHKL-UHFFFAOYSA-N
XLogP0.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate?
The IUPAC name of dimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate (CID 101436943) is dimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate.
What is the SMILES notation for dimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate?
The canonical SMILES for dimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate is C#CCC(C(=O)OC)(C(=O)OC)N1CCCCCC1.
What is the InChIKey of dimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate?
The InChIKey is FQZZBDSGXBZHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-9-14(12(16)18-2,13(17)19-3)15-10-7-5-6-8-11-15/h1H,5-11H2,2-3H3.
What are the key properties of dimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate?
dimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate has a molecular weight of 267.32 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(azepan-1-yl)-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 101436943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).