butyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate

C22H24N2O3 — CID 132584044

IUPACbutyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate
SMILESCCCCOC(=O)[C@H]1CON(c2ccccc2)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C22H24N2O3/c1-2-3-13-26-22(25)19-15-27-24(16-9-5-4-6-10-16)21(19)18-14-23-20-12-8-7-11-17(18)20/h4-12,14,19,21,23H,2-3,13,15H2,1H3/t19-,21-/m0/s1
InChIKeyGJEKOZFJWZSLRR-FPOVZHCZSA-N
MW364.45 g/mol
LogP4.62
Rot. Bonds6

About butyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate

butyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate (PubChem CID 132584044) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is butyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate
PubChem CID132584044
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Namebutyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate
SMILESCCCCOC(=O)[C@H]1CON(c2ccccc2)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C22H24N2O3/c1-2-3-13-26-22(25)19-15-27-24(16-9-5-4-6-10-16)21(19)18-14-23-20-12-8-7-11-17(18)20/h4-12,14,19,21,23H,2-3,13,15H2,1H3/t19-,21-/m0/s1
InChIKeyGJEKOZFJWZSLRR-FPOVZHCZSA-N
XLogP4.62
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate?
The IUPAC name of butyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate (CID 132584044) is butyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate.
What is the SMILES notation for butyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate?
The canonical SMILES for butyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate is CCCCOC(=O)[C@H]1CON(c2ccccc2)[C@H]1c1c[nH]c2ccccc12.
What is the InChIKey of butyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate?
The InChIKey is GJEKOZFJWZSLRR-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-2-3-13-26-22(25)19-15-27-24(16-9-5-4-6-10-16)21(19)18-14-23-20-12-8-7-11-17(18)20/h4-12,14,19,21,23H,2-3,13,15H2,1H3/t19-,21-/m0/s1.
What are the key properties of butyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate?
butyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R,4R)-3-(1H-indol-3-yl)-2-phenyl-1,2-oxazolidine-4-carboxylate is sourced from PubChem (CID 132584044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).