methyl 1-[[tert-butyl(phenyl)phosphanyl]methyl]pyrrolidine-2-carboxylate

C17H26NO2P — CID 546275

IUPACmethyl 1-[[tert-butyl(phenyl)phosphanyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CP(c1ccccc1)C(C)(C)C
InChIInChI=1S/C17H26NO2P/c1-17(2,3)21(14-9-6-5-7-10-14)13-18-12-8-11-15(18)16(19)20-4/h5-7,9-10,15H,8,11-13H2,1-4H3
InChIKeyOETPRYLZKNUZTP-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.19
Rot. Bonds4

About methyl 1-[[tert-butyl(phenyl)phosphanyl]methyl]pyrrolidine-2-carboxylate

methyl 1-[[tert-butyl(phenyl)phosphanyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 546275) has the molecular formula C17H26NO2P and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl 1-[[tert-butyl(phenyl)phosphanyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[tert-butyl(phenyl)phosphanyl]methyl]pyrrolidine-2-carboxylate
PubChem CID546275
Molecular FormulaC17H26NO2P
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Namemethyl 1-[[tert-butyl(phenyl)phosphanyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1CP(c1ccccc1)C(C)(C)C
InChIInChI=1S/C17H26NO2P/c1-17(2,3)21(14-9-6-5-7-10-14)13-18-12-8-11-15(18)16(19)20-4/h5-7,9-10,15H,8,11-13H2,1-4H3
InChIKeyOETPRYLZKNUZTP-UHFFFAOYSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[tert-butyl(phenyl)phosphanyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[[tert-butyl(phenyl)phosphanyl]methyl]pyrrolidine-2-carboxylate (CID 546275) is methyl 1-[[tert-butyl(phenyl)phosphanyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[tert-butyl(phenyl)phosphanyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[[tert-butyl(phenyl)phosphanyl]methyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1CP(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 1-[[tert-butyl(phenyl)phosphanyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is OETPRYLZKNUZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO2P/c1-17(2,3)21(14-9-6-5-7-10-14)13-18-12-8-11-15(18)16(19)20-4/h5-7,9-10,15H,8,11-13H2,1-4H3.
What are the key properties of methyl 1-[[tert-butyl(phenyl)phosphanyl]methyl]pyrrolidine-2-carboxylate?
methyl 1-[[tert-butyl(phenyl)phosphanyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[tert-butyl(phenyl)phosphanyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 546275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).