(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide

C18H21N3O5 — CID 97259746

IUPAC(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide
SMILESC=CCNC(=O)CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H21N3O5/c1-2-5-19-16(22)10-20-18(24)12-8-17(23)21(11-12)13-3-4-14-15(9-13)26-7-6-25-14/h2-4,9,12H,1,5-8,10-11H2,(H,19,22)(H,20,24)/t12-/m1/s1
InChIKeySWYQROXKZLRNAB-GFCCVEGCSA-N
MW359.38 g/mol
LogP0.23
Rot. Bonds6

About (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide (PubChem CID 97259746) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide
PubChem CID97259746
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide
SMILESC=CCNC(=O)CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H21N3O5/c1-2-5-19-16(22)10-20-18(24)12-8-17(23)21(11-12)13-3-4-14-15(9-13)26-7-6-25-14/h2-4,9,12H,1,5-8,10-11H2,(H,19,22)(H,20,24)/t12-/m1/s1
InChIKeySWYQROXKZLRNAB-GFCCVEGCSA-N
XLogP0.23
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 27742702
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 39313018
N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 8940900
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 16583548
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2640232
N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119640860
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(N-ethylanilino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 46419537
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(pyrrolidin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 119511168
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 2552039
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 43006162

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide (CID 97259746) is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide is C=CCNC(=O)CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is SWYQROXKZLRNAB-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-2-5-19-16(22)10-20-18(24)12-8-17(23)21(11-12)13-3-4-14-15(9-13)26-7-6-25-14/h2-4,9,12H,1,5-8,10-11H2,(H,19,22)(H,20,24)/t12-/m1/s1.
What are the key properties of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide?
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 359.38 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(prop-2-enylamino)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 97259746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).