methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate

C11H17NO3 — CID 65079465

IUPACmethyl 4-(prop-2-ynylamino)oxepane-4-carboxylate
SMILESC#CCNC1(C(=O)OC)CCCOCC1
InChIInChI=1S/C11H17NO3/c1-3-7-12-11(10(13)14-2)5-4-8-15-9-6-11/h1,12H,4-9H2,2H3
InChIKeyCVMWMPZKDCCZTA-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.32
Rot. Bonds3

About methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate

methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate (PubChem CID 65079465) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(prop-2-ynylamino)oxepane-4-carboxylate
PubChem CID65079465
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 4-(prop-2-ynylamino)oxepane-4-carboxylate
SMILESC#CCNC1(C(=O)OC)CCCOCC1
InChIInChI=1S/C11H17NO3/c1-3-7-12-11(10(13)14-2)5-4-8-15-9-6-11/h1,12H,4-9H2,2H3
InChIKeyCVMWMPZKDCCZTA-UHFFFAOYSA-N
XLogP0.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate?
The IUPAC name of methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate (CID 65079465) is methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate.
What is the SMILES notation for methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate?
The canonical SMILES for methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate is C#CCNC1(C(=O)OC)CCCOCC1.
What is the InChIKey of methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate?
The InChIKey is CVMWMPZKDCCZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-7-12-11(10(13)14-2)5-4-8-15-9-6-11/h1,12H,4-9H2,2H3.
What are the key properties of methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate?
methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate is sourced from PubChem (CID 65079465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).