tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate

C21H26N2O4 — CID 175351411

IUPACtert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1ccc2c(c1C#N)C=C(CO)C2
InChIInChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-8-4-5-16(23)13-26-19-7-6-15-9-14(12-24)10-17(15)18(19)11-22/h6-7,10,16,24H,4-5,8-9,12-13H2,1-3H3
InChIKeyJXUURUATKAQPEZ-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 175351411) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID175351411
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nametert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COc1ccc2c(c1C#N)C=C(CO)C2
InChIInChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-8-4-5-16(23)13-26-19-7-6-15-9-14(12-24)10-17(15)18(19)11-22/h6-7,10,16,24H,4-5,8-9,12-13H2,1-3H3
InChIKeyJXUURUATKAQPEZ-UHFFFAOYSA-N
XLogP3.27
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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CID 54565827
tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86614206
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 175351411) is tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COc1ccc2c(c1C#N)C=C(CO)C2.
What is the InChIKey of tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is JXUURUATKAQPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-8-4-5-16(23)13-26-19-7-6-15-9-14(12-24)10-17(15)18(19)11-22/h6-7,10,16,24H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-cyano-2-(hydroxymethyl)-1H-inden-5-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175351411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).