tert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate

C19H25NO3 — CID 103916217

IUPACtert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(OCC#Cc2ccccc2)C1
InChIInChI=1S/C19H25NO3/c1-18(2,3)23-17(21)20-13-12-19(4,15-20)22-14-8-11-16-9-6-5-7-10-16/h5-7,9-10H,12-15H2,1-4H3
InChIKeyGDBDGMLNBDXSKE-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate

tert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate (PubChem CID 103916217) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate
PubChem CID103916217
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nametert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(OCC#Cc2ccccc2)C1
InChIInChI=1S/C19H25NO3/c1-18(2,3)23-17(21)20-13-12-19(4,15-20)22-14-8-11-16-9-6-5-7-10-16/h5-7,9-10H,12-15H2,1-4H3
InChIKeyGDBDGMLNBDXSKE-UHFFFAOYSA-N
XLogP3.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate (CID 103916217) is tert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(OCC#Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate?
The InChIKey is GDBDGMLNBDXSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-18(2,3)23-17(21)20-13-12-19(4,15-20)22-14-8-11-16-9-6-5-7-10-16/h5-7,9-10H,12-15H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 103916217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).