methyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate

C20H22N2O3 — CID 23657212

IUPACmethyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate
SMILESC=C1C[C@@]2(C(=O)N(C(=O)OC)c3ccccc32)[C@@H](C(C)(C)C)[C@@H]1C#N
InChIInChI=1S/C20H22N2O3/c1-12-10-20(16(13(12)11-21)19(2,3)4)14-8-6-7-9-15(14)22(17(20)23)18(24)25-5/h6-9,13,16H,1,10H2,2-5H3/t13-,16-,20+/m1/s1
InChIKeySMQJJOAJCGDVSQ-AUJRIZCKSA-N
MW338.41 g/mol
LogP3.80
Rot. Bonds

About methyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate

methyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate (PubChem CID 23657212) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate
PubChem CID23657212
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate
SMILESC=C1C[C@@]2(C(=O)N(C(=O)OC)c3ccccc32)[C@@H](C(C)(C)C)[C@@H]1C#N
InChIInChI=1S/C20H22N2O3/c1-12-10-20(16(13(12)11-21)19(2,3)4)14-8-6-7-9-15(14)22(17(20)23)18(24)25-5/h6-9,13,16H,1,10H2,2-5H3/t13-,16-,20+/m1/s1
InChIKeySMQJJOAJCGDVSQ-AUJRIZCKSA-N
XLogP3.80
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate?
The IUPAC name of methyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate (CID 23657212) is methyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate?
The canonical SMILES for methyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate is C=C1C[C@@]2(C(=O)N(C(=O)OC)c3ccccc32)[C@@H](C(C)(C)C)[C@@H]1C#N.
What is the InChIKey of methyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate?
The InChIKey is SMQJJOAJCGDVSQ-AUJRIZCKSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-12-10-20(16(13(12)11-21)19(2,3)4)14-8-6-7-9-15(14)22(17(20)23)18(24)25-5/h6-9,13,16H,1,10H2,2-5H3/t13-,16-,20+/m1/s1.
What are the key properties of methyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate?
methyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate is sourced from PubChem (CID 23657212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).