ethyl 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylate

C18H23NO2 — CID 793326

IUPACethyl 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylate
SMILESCCOC(=O)C1=C(N)c2ccccc2CC12CCCCC2
InChIInChI=1S/C18H23NO2/c1-2-21-17(20)15-16(19)14-9-5-4-8-13(14)12-18(15)10-6-3-7-11-18/h4-5,8-9H,2-3,6-7,10-12,19H2,1H3
InChIKeyQJTPPVJCWRKSQL-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.43
Rot. Bonds2

About ethyl 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylate

ethyl 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylate (PubChem CID 793326) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is ethyl 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylate
PubChem CID793326
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Nameethyl 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylate
SMILESCCOC(=O)C1=C(N)c2ccccc2CC12CCCCC2
InChIInChI=1S/C18H23NO2/c1-2-21-17(20)15-16(19)14-9-5-4-8-13(14)12-18(15)10-6-3-7-11-18/h4-5,8-9H,2-3,6-7,10-12,19H2,1H3
InChIKeyQJTPPVJCWRKSQL-UHFFFAOYSA-N
XLogP3.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylate?
The IUPAC name of ethyl 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylate (CID 793326) is ethyl 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylate.
What is the SMILES notation for ethyl 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylate?
The canonical SMILES for ethyl 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylate is CCOC(=O)C1=C(N)c2ccccc2CC12CCCCC2.
What is the InChIKey of ethyl 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylate?
The InChIKey is QJTPPVJCWRKSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-2-21-17(20)15-16(19)14-9-5-4-8-13(14)12-18(15)10-6-3-7-11-18/h4-5,8-9H,2-3,6-7,10-12,19H2,1H3.
What are the key properties of ethyl 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylate?
ethyl 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-aminospiro[4H-naphthalene-3,1'-cyclohexane]-2-carboxylate is sourced from PubChem (CID 793326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).