2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate

C20H27NO5 — CID 44764788

IUPAC2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
SMILESCOc1ccc(CCOC(=O)[C@@H]2CCCN2C(=O)C=C(C)C)cc1OC
InChIInChI=1S/C20H27NO5/c1-14(2)12-19(22)21-10-5-6-16(21)20(23)26-11-9-15-7-8-17(24-3)18(13-15)25-4/h7-8,12-13,16H,5-6,9-11H2,1-4H3/t16-/m0/s1
InChIKeyPUCDYOAKORTQPK-INIZCTEOSA-N
MW361.44 g/mol
LogP2.75
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate

2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate (PubChem CID 44764788) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
PubChem CID44764788
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate
SMILESCOc1ccc(CCOC(=O)[C@@H]2CCCN2C(=O)C=C(C)C)cc1OC
InChIInChI=1S/C20H27NO5/c1-14(2)12-19(22)21-10-5-6-16(21)20(23)26-11-9-15-7-8-17(24-3)18(13-15)25-4/h7-8,12-13,16H,5-6,9-11H2,1-4H3/t16-/m0/s1
InChIKeyPUCDYOAKORTQPK-INIZCTEOSA-N
XLogP2.75
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate (CID 44764788) is 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate is COc1ccc(CCOC(=O)[C@@H]2CCCN2C(=O)C=C(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate?
The InChIKey is PUCDYOAKORTQPK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27NO5/c1-14(2)12-19(22)21-10-5-6-16(21)20(23)26-11-9-15-7-8-17(24-3)18(13-15)25-4/h7-8,12-13,16H,5-6,9-11H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate?
2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl (2S)-1-(3-methylbut-2-enoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 44764788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).