methyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate

C15H21NO3 — CID 143408271

IUPACmethyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate
SMILESCOC(=O)C1=CCC(OC)=C(CN2CCCC2)C=C1
InChIInChI=1S/C15H21NO3/c1-18-14-8-7-12(15(17)19-2)5-6-13(14)11-16-9-3-4-10-16/h5-7H,3-4,8-11H2,1-2H3
InChIKeyJXJJVUUZJPWPLP-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.04
Rot. Bonds4

About methyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate

methyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 143408271) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate
PubChem CID143408271
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate
SMILESCOC(=O)C1=CCC(OC)=C(CN2CCCC2)C=C1
InChIInChI=1S/C15H21NO3/c1-18-14-8-7-12(15(17)19-2)5-6-13(14)11-16-9-3-4-10-16/h5-7H,3-4,8-11H2,1-2H3
InChIKeyJXJJVUUZJPWPLP-UHFFFAOYSA-N
XLogP2.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate?
The IUPAC name of methyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate (CID 143408271) is methyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate.
What is the SMILES notation for methyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate?
The canonical SMILES for methyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate is COC(=O)C1=CCC(OC)=C(CN2CCCC2)C=C1.
What is the InChIKey of methyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate?
The InChIKey is JXJJVUUZJPWPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-18-14-8-7-12(15(17)19-2)5-6-13(14)11-16-9-3-4-10-16/h5-7H,3-4,8-11H2,1-2H3.
What are the key properties of methyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate?
methyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-5-(pyrrolidin-1-ylmethyl)cyclohepta-1,4,6-triene-1-carboxylate is sourced from PubChem (CID 143408271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).