(2S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C17H22N2O5 — CID 42618117

IUPAC(2S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O5/c1-22-8-6-18-17(21)13-3-2-7-19(13)16(20)10-12-4-5-14-15(9-12)24-11-23-14/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyCWBRNWDYHPIZSA-ZDUSSCGKSA-N
MW334.37 g/mol
LogP0.71
Rot. Bonds6

About (2S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

(2S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 42618117) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (2S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID42618117
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(2S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O5/c1-22-8-6-18-17(21)13-3-2-7-19(13)16(20)10-12-4-5-14-15(9-12)24-11-23-14/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,18,21)/t13-/m0/s1
InChIKeyCWBRNWDYHPIZSA-ZDUSSCGKSA-N
XLogP0.71
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 42618117) is (2S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is CWBRNWDYHPIZSA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-22-8-6-18-17(21)13-3-2-7-19(13)16(20)10-12-4-5-14-15(9-12)24-11-23-14/h4-5,9,13H,2-3,6-8,10-11H2,1H3,(H,18,21)/t13-/m0/s1.
What are the key properties of (2S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
(2S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 334.37 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42618117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).