tert-butyl 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate

C20H24N2O4 — CID 175351457

IUPACtert-butyl 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(O)c2cc(C#N)c3c(c2)CC(C=O)C3)C1
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-19(25)22-9-16(10-22)18(24)14-6-13-4-12(11-23)5-17(13)15(7-14)8-21/h6-7,11-12,16,18,24H,4-5,9-10H2,1-3H3
InChIKeyRMMKSCQSKJHJQH-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate

tert-butyl 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate (PubChem CID 175351457) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate
PubChem CID175351457
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nametert-butyl 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(O)c2cc(C#N)c3c(c2)CC(C=O)C3)C1
InChIInChI=1S/C20H24N2O4/c1-20(2,3)26-19(25)22-9-16(10-22)18(24)14-6-13-4-12(11-23)5-17(13)15(7-14)8-21/h6-7,11-12,16,18,24H,4-5,9-10H2,1-3H3
InChIKeyRMMKSCQSKJHJQH-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-[(7-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-[(4-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate
CID 175386363
tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
CID 156709755
tert-butyl 3-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-3-yl)azetidine-1-carboxylate
CID 167514936
3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]azetidine-1-carboxylic acid
CID 166759684
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-(4-amino-3-cyanophenyl)azetidine-1-carboxylate
CID 178068854
4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855984
tert-butyl 3-(3-hydroxybutan-2-yl)azetidine-1-carboxylate
CID 135396451
2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 58520870
tert-butyl 3-[(3-fluoropyrazin-2-yl)-hydroxymethyl]azetidine-1-carboxylate
CID 168824705
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
CID 113353594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate (CID 175351457) is tert-butyl 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(O)c2cc(C#N)c3c(c2)CC(C=O)C3)C1.
What is the InChIKey of tert-butyl 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate?
The InChIKey is RMMKSCQSKJHJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-20(2,3)26-19(25)22-9-16(10-22)18(24)14-6-13-4-12(11-23)5-17(13)15(7-14)8-21/h6-7,11-12,16,18,24H,4-5,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate?
tert-butyl 3-[(7-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-[(7-cyano-2-formyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 175351457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).