methyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate

C14H19NO3 — CID 83205727

IUPACmethyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate
SMILESCOC(=O)CCCn1cc2c(c1)C(=O)CCCC2
InChIInChI=1S/C14H19NO3/c1-18-14(17)7-4-8-15-9-11-5-2-3-6-13(16)12(11)10-15/h9-10H,2-8H2,1H3
InChIKeyAJIMCBYNACVNHX-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.35
Rot. Bonds4

About methyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate

methyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate (PubChem CID 83205727) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate
PubChem CID83205727
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate
SMILESCOC(=O)CCCn1cc2c(c1)C(=O)CCCC2
InChIInChI=1S/C14H19NO3/c1-18-14(17)7-4-8-15-9-11-5-2-3-6-13(16)12(11)10-15/h9-10H,2-8H2,1H3
InChIKeyAJIMCBYNACVNHX-UHFFFAOYSA-N
XLogP2.35
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate?
The IUPAC name of methyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate (CID 83205727) is methyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate.
What is the SMILES notation for methyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate?
The canonical SMILES for methyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate is COC(=O)CCCn1cc2c(c1)C(=O)CCCC2.
What is the InChIKey of methyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate?
The InChIKey is AJIMCBYNACVNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-18-14(17)7-4-8-15-9-11-5-2-3-6-13(16)12(11)10-15/h9-10H,2-8H2,1H3.
What are the key properties of methyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate?
methyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate has a molecular weight of 249.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)butanoate is sourced from PubChem (CID 83205727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).