tert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate

C20H24N2O4 — CID 175386363

IUPACtert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(O)c2ccc3c(c2C#N)CC(C=O)C3)C1
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-19(25)22-9-14(10-22)18(24)15-5-4-13-6-12(11-23)7-16(13)17(15)8-21/h4-5,11-12,14,18,24H,6-7,9-10H2,1-3H3
InChIKeyPDWPDUJBEJRGMT-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate

tert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate (PubChem CID 175386363) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate
PubChem CID175386363
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nametert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(O)c2ccc3c(c2C#N)CC(C=O)C3)C1
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-19(25)22-9-14(10-22)18(24)15-5-4-13-6-12(11-23)7-16(13)17(15)8-21/h4-5,11-12,14,18,24H,6-7,9-10H2,1-3H3
InChIKeyPDWPDUJBEJRGMT-UHFFFAOYSA-N
XLogP2.37
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate
CID 175351457
tert-butyl 2-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 156862698
tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
CID 156709755
tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate
CID 154703134
tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate
CID 135392721
tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate
CID 167514936
tert-butyl (1R,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124527489
2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 58520870
tert-butyl 3-(3-hydroxybutan-2-yl)azetidine-1-carboxylate
CID 135396451
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59529950
tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 83855752
tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate
CID 168824705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate (CID 175386363) is tert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(O)c2ccc3c(c2C#N)CC(C=O)C3)C1.
What is the InChIKey of tert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate?
The InChIKey is PDWPDUJBEJRGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(2,3)26-19(25)22-9-14(10-22)18(24)15-5-4-13-6-12(11-23)7-16(13)17(15)8-21/h4-5,11-12,14,18,24H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate?
tert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 175386363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).