(2S,3R)-3-(benzylamino)spiro[3H-indene-2,2'-cyclopentane]-1,1'-dione

C20H19NO2 — CID 135023560

IUPAC(2S,3R)-3-(benzylamino)spiro[3H-indene-2,2'-cyclopentane]-1,1'-dione
SMILESO=C1CCC[C@@]12C(=O)c1ccccc1[C@H]2NCc1ccccc1
InChIInChI=1S/C20H19NO2/c22-17-11-6-12-20(17)18(21-13-14-7-2-1-3-8-14)15-9-4-5-10-16(15)19(20)23/h1-5,7-10,18,21H,6,11-13H2/t18-,20-/m1/s1
InChIKeyBDRCIVRLDKLOBU-UYAOXDASSA-N
MW305.38 g/mol
LogP3.45
Rot. Bonds3

About (2S,3R)-3-(benzylamino)spiro[3H-indene-2,2'-cyclopentane]-1,1'-dione

(2S,3R)-3-(benzylamino)spiro[3H-indene-2,2'-cyclopentane]-1,1'-dione (PubChem CID 135023560) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (2S,3R)-3-(benzylamino)spiro[3H-indene-2,2'-cyclopentane]-1,1'-dione.

Molecular Properties

Compound Name(2S,3R)-3-(benzylamino)spiro[3H-indene-2,2'-cyclopentane]-1,1'-dione
PubChem CID135023560
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(2S,3R)-3-(benzylamino)spiro[3H-indene-2,2'-cyclopentane]-1,1'-dione
SMILESO=C1CCC[C@@]12C(=O)c1ccccc1[C@H]2NCc1ccccc1
InChIInChI=1S/C20H19NO2/c22-17-11-6-12-20(17)18(21-13-14-7-2-1-3-8-14)15-9-4-5-10-16(15)19(20)23/h1-5,7-10,18,21H,6,11-13H2/t18-,20-/m1/s1
InChIKeyBDRCIVRLDKLOBU-UYAOXDASSA-N
XLogP3.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(benzylamino)spiro[3H-indene-2,2'-cyclopentane]-1,1'-dione?
The IUPAC name of (2S,3R)-3-(benzylamino)spiro[3H-indene-2,2'-cyclopentane]-1,1'-dione (CID 135023560) is (2S,3R)-3-(benzylamino)spiro[3H-indene-2,2'-cyclopentane]-1,1'-dione.
What is the SMILES notation for (2S,3R)-3-(benzylamino)spiro[3H-indene-2,2'-cyclopentane]-1,1'-dione?
The canonical SMILES for (2S,3R)-3-(benzylamino)spiro[3H-indene-2,2'-cyclopentane]-1,1'-dione is O=C1CCC[C@@]12C(=O)c1ccccc1[C@H]2NCc1ccccc1.
What is the InChIKey of (2S,3R)-3-(benzylamino)spiro[3H-indene-2,2'-cyclopentane]-1,1'-dione?
The InChIKey is BDRCIVRLDKLOBU-UYAOXDASSA-N. The full InChI is InChI=1S/C20H19NO2/c22-17-11-6-12-20(17)18(21-13-14-7-2-1-3-8-14)15-9-4-5-10-16(15)19(20)23/h1-5,7-10,18,21H,6,11-13H2/t18-,20-/m1/s1.
What are the key properties of (2S,3R)-3-(benzylamino)spiro[3H-indene-2,2'-cyclopentane]-1,1'-dione?
(2S,3R)-3-(benzylamino)spiro[3H-indene-2,2'-cyclopentane]-1,1'-dione has a molecular weight of 305.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(benzylamino)spiro[3H-indene-2,2'-cyclopentane]-1,1'-dione is sourced from PubChem (CID 135023560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).