ethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate

C21H27NO3 — CID 3112840

IUPACethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate
SMILESCCCC(=O)NC1=C(C(=O)OCC)C2(CCCC2)Cc2ccccc21
InChIInChI=1S/C21H27NO3/c1-3-9-17(23)22-19-16-11-6-5-10-15(16)14-21(12-7-8-13-21)18(19)20(24)25-4-2/h5-6,10-11H,3-4,7-9,12-14H2,1-2H3,(H,22,23)
InChIKeyWCEIHEOUONSCLC-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.99
Rot. Bonds5

About ethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate

ethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate (PubChem CID 3112840) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is ethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate
PubChem CID3112840
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Nameethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate
SMILESCCCC(=O)NC1=C(C(=O)OCC)C2(CCCC2)Cc2ccccc21
InChIInChI=1S/C21H27NO3/c1-3-9-17(23)22-19-16-11-6-5-10-15(16)14-21(12-7-8-13-21)18(19)20(24)25-4-2/h5-6,10-11H,3-4,7-9,12-14H2,1-2H3,(H,22,23)
InChIKeyWCEIHEOUONSCLC-UHFFFAOYSA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate?
The IUPAC name of ethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate (CID 3112840) is ethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate.
What is the SMILES notation for ethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate?
The canonical SMILES for ethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate is CCCC(=O)NC1=C(C(=O)OCC)C2(CCCC2)Cc2ccccc21.
What is the InChIKey of ethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate?
The InChIKey is WCEIHEOUONSCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-3-9-17(23)22-19-16-11-6-5-10-15(16)14-21(12-7-8-13-21)18(19)20(24)25-4-2/h5-6,10-11H,3-4,7-9,12-14H2,1-2H3,(H,22,23).
What are the key properties of ethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate?
ethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate is sourced from PubChem (CID 3112840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).