1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine

C18H28NO3P — CID 87575072

IUPAC1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine
SMILESC=CC(c1cccc(CN2CCCC2)c1)P(=O)(OCC)OCC
InChIInChI=1S/C18H28NO3P/c1-4-18(23(20,21-5-2)22-6-3)17-11-9-10-16(14-17)15-19-12-7-8-13-19/h4,9-11,14,18H,1,5-8,12-13,15H2,2-3H3
InChIKeySDFQOSCKPICOEK-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.78
Rot. Bonds9

About 1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine

1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine (PubChem CID 87575072) has the molecular formula C18H28NO3P and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine
PubChem CID87575072
Molecular FormulaC18H28NO3P
Molecular Weight337.40 g/mol
Exact Mass337.18
IUPAC Name1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine
SMILESC=CC(c1cccc(CN2CCCC2)c1)P(=O)(OCC)OCC
InChIInChI=1S/C18H28NO3P/c1-4-18(23(20,21-5-2)22-6-3)17-11-9-10-16(14-17)15-19-12-7-8-13-19/h4,9-11,14,18H,1,5-8,12-13,15H2,2-3H3
InChIKeySDFQOSCKPICOEK-UHFFFAOYSA-N
XLogP4.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(piperidin-1-ylmethyl)phenyl]propan-1-ol
CID 117339044
2-[3-(pyrrolidin-1-ylmethyl)phenyl]propan-1-ol
CID 117313419
3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol
CID 170828840
1-[[3-(3-diethoxyphosphorylprop-1-enyl)phenyl]methyl]-4-methylpiperazine
CID 91261966
1-[3-(morpholin-4-ylmethyl)phenyl]ethyl prop-2-enoate
CID 141095807
1-benzylpyrrolidine;propane
CID 143692089
1-[chloro(diethoxyphosphoryl)methyl]-3-(diethoxyphosphorylmethyl)benzene
CID 10740436
tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate
CID 170832938
3-(pyrrolidin-1-ylmethyl)benzenethiol
CID 46785609
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
3-azido-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol
CID 170826844
4-[2,2-bis(diethoxyphosphoryl)ethyl]-1-[[3-[[4-[2,2-bis(diethoxyphosphoryl)ethyl]triazol-1-yl]methyl]phenyl]methyl]triazole
CID 16753933

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine?
The IUPAC name of 1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine (CID 87575072) is 1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine?
The canonical SMILES for 1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine is C=CC(c1cccc(CN2CCCC2)c1)P(=O)(OCC)OCC.
What is the InChIKey of 1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine?
The InChIKey is SDFQOSCKPICOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28NO3P/c1-4-18(23(20,21-5-2)22-6-3)17-11-9-10-16(14-17)15-19-12-7-8-13-19/h4,9-11,14,18H,1,5-8,12-13,15H2,2-3H3.
What are the key properties of 1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine?
1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine has a molecular weight of 337.40 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1-diethoxyphosphorylprop-2-enyl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 87575072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).