methyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate

C24H27NO4 — CID 67862935

IUPACmethyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CCCOc1ccccc1/C=C/c1ccccc1
InChIInChI=1S/C24H27NO4/c1-28-24(27)21-12-7-17-25(21)23(26)14-8-18-29-22-13-6-5-11-20(22)16-15-19-9-3-2-4-10-19/h2-6,9-11,13,15-16,21H,7-8,12,14,17-18H2,1H3/b16-15+/t21-/m0/s1
InChIKeyRYNZFUDYIZARAY-ANUWBXLYSA-N
MW393.48 g/mol
LogP4.18
Rot. Bonds8

About methyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 67862935) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate
PubChem CID67862935
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Namemethyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CCCOc1ccccc1/C=C/c1ccccc1
InChIInChI=1S/C24H27NO4/c1-28-24(27)21-12-7-17-25(21)23(26)14-8-18-29-22-13-6-5-11-20(22)16-15-19-9-3-2-4-10-19/h2-6,9-11,13,15-16,21H,7-8,12,14,17-18H2,1H3/b16-15+/t21-/m0/s1
InChIKeyRYNZFUDYIZARAY-ANUWBXLYSA-N
XLogP4.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-2-carboxylic acid
CID 119371594
(2S)-1-[3-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylic acid
CID 67863216
methyl (2S)-1-[(2S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 14013749
methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410239
methyl 1-(4-ethoxybutanoyl)pyrrolidine-2-carboxylate
CID 112729164
methyl 1-[2-(2-aminophenoxy)acetyl]piperidine-2-carboxylate
CID 61106803
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
methyl 1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 62590989
(2R)-1-[3-(2-fluorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922238
1-[4-[2-(2-phenylethenyl)phenoxy]butyl]piperidin-4-ol
CID 54409840
methyl (2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylate
CID 79835759
3-[2-[(E)-2-phenylethenyl]phenoxy]propan-1-ol
CID 21078223

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate (CID 67862935) is methyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)CCCOc1ccccc1/C=C/c1ccccc1.
What is the InChIKey of methyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate?
The InChIKey is RYNZFUDYIZARAY-ANUWBXLYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-28-24(27)21-12-7-17-25(21)23(26)14-8-18-29-22-13-6-5-11-20(22)16-15-19-9-3-2-4-10-19/h2-6,9-11,13,15-16,21H,7-8,12,14,17-18H2,1H3/b16-15+/t21-/m0/s1.
What are the key properties of methyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67862935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).