(2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid

C23H25NO8 — CID 141020233

IUPAC(2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C23H25NO8/c1-29-18-9-15(10-19(30-2)21(18)31-3)20(25)22(26)24-12-16(11-17(24)23(27)28)32-13-14-7-5-4-6-8-14/h4-10,16-17H,11-13H2,1-3H3,(H,27,28)/t16-,17-/m0/s1
InChIKeyJLVRHPOAYRAGJO-IRXDYDNUSA-N
MW443.45 g/mol
LogP2.17
Rot. Bonds9

About (2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid (PubChem CID 141020233) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is (2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
PubChem CID141020233
Molecular FormulaC23H25NO8
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC Name(2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C23H25NO8/c1-29-18-9-15(10-19(30-2)21(18)31-3)20(25)22(26)24-12-16(11-17(24)23(27)28)32-13-14-7-5-4-6-8-14/h4-10,16-17H,11-13H2,1-3H3,(H,27,28)/t16-,17-/m0/s1
InChIKeyJLVRHPOAYRAGJO-IRXDYDNUSA-N
XLogP2.17
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 20692683
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 118243652
(3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 21027758
4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid
CID 154928693
(2R,4S)-2-(methoxymethoxycarbonyl)-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 174236608
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480
3-methoxy-4-[[(2S,4R)-1-(3-methylbutanoyl)-4-phenylmethoxypyrrolidin-2-yl]methoxy]benzoic acid
CID 58804706
1-[2-oxo-3-(5-phenylpentyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 10142178
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471
1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 142089520

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid (CID 141020233) is (2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid is COc1cc(C(=O)C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)O)cc(OC)c1OC.
What is the InChIKey of (2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The InChIKey is JLVRHPOAYRAGJO-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H25NO8/c1-29-18-9-15(10-19(30-2)21(18)31-3)20(25)22(26)24-12-16(11-17(24)23(27)28)32-13-14-7-5-4-6-8-14/h4-10,16-17H,11-13H2,1-3H3,(H,27,28)/t16-,17-/m0/s1.
What are the key properties of (2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid has a molecular weight of 443.45 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141020233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).