butyl 3-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate

C22H28NO2P — CID 139648135

IUPACbutyl 3-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(CP(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H28NO2P/c1-2-3-16-25-22(24)23-15-14-19(17-23)18-26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,19H,2-3,14-18H2,1H3
InChIKeyPDERWHFBAFVZGG-UHFFFAOYSA-N
MW369.45 g/mol
LogP4.38
Rot. Bonds7

About butyl 3-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate

butyl 3-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 139648135) has the molecular formula C22H28NO2P and a molecular weight of 369.45 g/mol. Its IUPAC name is butyl 3-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
PubChem CID139648135
Molecular FormulaC22H28NO2P
Molecular Weight369.45 g/mol
Exact Mass369.19
IUPAC Namebutyl 3-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(CP(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H28NO2P/c1-2-3-16-25-22(24)23-15-14-19(17-23)18-26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,19H,2-3,14-18H2,1H3
InChIKeyPDERWHFBAFVZGG-UHFFFAOYSA-N
XLogP4.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl (S)-2-((diphenylphosphanyl)methyl)pyrrolidine-1-carboxylate
CID 15083816
(4S)-3-diphenylphosphoryl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10687777
3-[(3S)-3-diphenylphosphoryl-4-methylpentanoyl]-1,3-oxazolidin-2-one
CID 139256769
Ethyl 2-diphenylphosphorylpyrrolidine-1-carboxylate
CID 10854845
Tert-butyl 3-(diphenylphosphinothioylmethyl)-4-methylpyrrolidine-1-carboxylate
CID 73043489
Tert-butyl 2-(dimethylphosphanylmethyl)-4-diphenylphosphanylpyrrolidine-1-carboxylate
CID 19966509
tert-butyl (2S,4S)-2-(diphenylphosphanylmethyl)-4-methylpyrrolidine-1-carboxylate
CID 58098354
Tert-butyl 4-phenylphosphanyl-2-(phenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 59055829
3-Methyl-5-[2-(triphenyl-lambda5-phosphanylidene)ethyl]-1,3-oxazolidin-2-one
CID 59351917
Butyl 3-benzhydrylpyrrolidine-1-carboxylate
CID 70019631
Butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 87434811
[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl-triphenylphosphanium iodide
CID 87654005

Frequently Asked Questions

What is the IUPAC name of butyl 3-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of butyl 3-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate (CID 139648135) is butyl 3-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 3-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for butyl 3-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is CCCCOC(=O)N1CCC(CP(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of butyl 3-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is PDERWHFBAFVZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO2P/c1-2-3-16-25-22(24)23-15-14-19(17-23)18-26(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,19H,2-3,14-18H2,1H3.
What are the key properties of butyl 3-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate?
butyl 3-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 139648135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).