(2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine

C16H26NO3P — CID 95162297

IUPAC(2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine
SMILESCCOP(=O)(OCC)[C@@]1(CCc2ccccc2)CCCN1
InChIInChI=1S/C16H26NO3P/c1-3-19-21(18,20-4-2)16(12-8-14-17-16)13-11-15-9-6-5-7-10-15/h5-7,9-10,17H,3-4,8,11-14H2,1-2H3/t16-/m1/s1
InChIKeyCXXMSYDQTYFTPW-MRXNPFEDSA-N
MW311.36 g/mol
LogP3.96
Rot. Bonds8

About (2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine

(2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine (PubChem CID 95162297) has the molecular formula C16H26NO3P and a molecular weight of 311.36 g/mol. Its IUPAC name is (2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine
PubChem CID95162297
Molecular FormulaC16H26NO3P
Molecular Weight311.36 g/mol
Exact Mass311.17
IUPAC Name(2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine
SMILESCCOP(=O)(OCC)[C@@]1(CCc2ccccc2)CCCN1
InChIInChI=1S/C16H26NO3P/c1-3-19-21(18,20-4-2)16(12-8-14-17-16)13-11-15-9-6-5-7-10-15/h5-7,9-10,17H,3-4,8,11-14H2,1-2H3/t16-/m1/s1
InChIKeyCXXMSYDQTYFTPW-MRXNPFEDSA-N
XLogP3.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[ethoxy(2-phenylethyl)phosphoryl]acetyl] (2R)-2-hydroxypyrrolidine-2-carboxylate
CID 88700310
2-methyl-2-(2-phenylethyl)azepane
CID 79118526
2-(3-phenylpropyl)-2-propylpyrrolidine
CID 66467164
2-diethoxyphosphorylethylbenzene
CID 3448525
2-[ethoxy(methyl)phosphoryl]ethylbenzene
CID 141455877
2-(1-methylcyclopropyl)ethylbenzene
CID 18548209
(2R,3S)-2-diethoxyphosphoryl-2-methyl-3-phenylpyrrolidine
CID 11398376
ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
(2R)-2-benzyl-2-propylpyrrolidine
CID 124511321
(2R)-2-(3-phenylpropyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 45026916
2-[ethoxy(ethyl)phosphoryl]oxyethylbenzene
CID 87083912
2-phenyl-2-(3-phenylpropyl)pyrrolidine
CID 167199912

Frequently Asked Questions

What is the IUPAC name of (2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine?
The IUPAC name of (2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine (CID 95162297) is (2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine.
What is the SMILES notation for (2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine?
The canonical SMILES for (2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine is CCOP(=O)(OCC)[C@@]1(CCc2ccccc2)CCCN1.
What is the InChIKey of (2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine?
The InChIKey is CXXMSYDQTYFTPW-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H26NO3P/c1-3-19-21(18,20-4-2)16(12-8-14-17-16)13-11-15-9-6-5-7-10-15/h5-7,9-10,17H,3-4,8,11-14H2,1-2H3/t16-/m1/s1.
What are the key properties of (2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine?
(2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine has a molecular weight of 311.36 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-diethoxyphosphoryl-2-(2-phenylethyl)pyrrolidine is sourced from PubChem (CID 95162297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).