ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate

C34H34NO5PS — CID 10817369

IUPACethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCCOC(=O)C(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H34NO5PS/c1-3-40-34(37)33(32(36)31-20-13-25-35(31)42(38,39)30-23-21-26(2)22-24-30)41(27-14-7-4-8-15-27,28-16-9-5-10-17-28)29-18-11-6-12-19-29/h4-12,14-19,21-24,31H,3,13,20,25H2,1-2H3/t31-/m0/s1
InChIKeyBTXFACAJKABUCE-HKBQPEDESA-N
MW599.69 g/mol
LogP4.45
Rot. Bonds9

About ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate

ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate (PubChem CID 10817369) has the molecular formula C34H34NO5PS and a molecular weight of 599.69 g/mol. Its IUPAC name is ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
PubChem CID10817369
Molecular FormulaC34H34NO5PS
Molecular Weight599.69 g/mol
Exact Mass599.19
IUPAC Nameethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCCOC(=O)C(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H34NO5PS/c1-3-40-34(37)33(32(36)31-20-13-25-35(31)42(38,39)30-23-21-26(2)22-24-30)41(27-14-7-4-8-15-27,28-16-9-5-10-17-28)29-18-11-6-12-19-29/h4-12,14-19,21-24,31H,3,13,20,25H2,1-2H3/t31-/m0/s1
InChIKeyBTXFACAJKABUCE-HKBQPEDESA-N
XLogP4.45
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 40857894
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate
CID 7286192
ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]sulfanylpropanoate
CID 24859643
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55306032
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55925574
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
N,N-diethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 15318368
[1-(4-ethoxyphenyl)sulfonylpyrrolidin-2-yl]-(4-methylphenyl)methanone
CID 110395047

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The IUPAC name of ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate (CID 10817369) is ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate.
What is the SMILES notation for ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The canonical SMILES for ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate is CCOC(=O)C(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The InChIKey is BTXFACAJKABUCE-HKBQPEDESA-N. The full InChI is InChI=1S/C34H34NO5PS/c1-3-40-34(37)33(32(36)31-20-13-25-35(31)42(38,39)30-23-21-26(2)22-24-30)41(27-14-7-4-8-15-27,28-16-9-5-10-17-28)29-18-11-6-12-19-29/h4-12,14-19,21-24,31H,3,13,20,25H2,1-2H3/t31-/m0/s1.
What are the key properties of ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate has a molecular weight of 599.69 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate is sourced from PubChem (CID 10817369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).