methyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate

C18H25NO2 — CID 167457139

IUPACmethyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(CC(Nc3ccccc3C(C)C)C2)C1
InChIInChI=1S/C18H25NO2/c1-12(2)15-6-4-5-7-16(15)19-14-10-18(11-14)8-13(9-18)17(20)21-3/h4-7,12-14,19H,8-11H2,1-3H3
InChIKeyTXLAWGBENDSOIM-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.95
Rot. Bonds4

About methyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate

methyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate (PubChem CID 167457139) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is methyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate
PubChem CID167457139
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Namemethyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate
SMILESCOC(=O)C1CC2(CC(Nc3ccccc3C(C)C)C2)C1
InChIInChI=1S/C18H25NO2/c1-12(2)15-6-4-5-7-16(15)19-14-10-18(11-14)8-13(9-18)17(20)21-3/h4-7,12-14,19H,8-11H2,1-3H3
InChIKeyTXLAWGBENDSOIM-UHFFFAOYSA-N
XLogP3.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate?
The IUPAC name of methyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate (CID 167457139) is methyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate.
What is the SMILES notation for methyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate?
The canonical SMILES for methyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate is COC(=O)C1CC2(CC(Nc3ccccc3C(C)C)C2)C1.
What is the InChIKey of methyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate?
The InChIKey is TXLAWGBENDSOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-12(2)15-6-4-5-7-16(15)19-14-10-18(11-14)8-13(9-18)17(20)21-3/h4-7,12-14,19H,8-11H2,1-3H3.
What are the key properties of methyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate?
methyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-propan-2-ylanilino)spiro[3.3]heptane-6-carboxylate is sourced from PubChem (CID 167457139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).