(3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide

C21H21BrN2O4 — CID 40974865

IUPAC(3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
SMILESC[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2cc3c(cc2Br)OCCO3)CC1=O
InChIInChI=1S/C21H21BrN2O4/c1-13(14-5-3-2-4-6-14)24-12-15(9-20(24)25)21(26)23-17-11-19-18(10-16(17)22)27-7-8-28-19/h2-6,10-11,13,15H,7-9,12H2,1H3,(H,23,26)/t13-,15-/m0/s1
InChIKeyFEVRTCBXMNDAFR-ZFWWWQNUSA-N
MW445.31 g/mol
LogP3.77
Rot. Bonds4

About (3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide

(3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide (PubChem CID 40974865) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is (3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
PubChem CID40974865
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Name(3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
SMILESC[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2cc3c(cc2Br)OCCO3)CC1=O
InChIInChI=1S/C21H21BrN2O4/c1-13(14-5-3-2-4-6-14)24-12-15(9-20(24)25)21(26)23-17-11-19-18(10-16(17)22)27-7-8-28-19/h2-6,10-11,13,15H,7-9,12H2,1H3,(H,23,26)/t13-,15-/m0/s1
InChIKeyFEVRTCBXMNDAFR-ZFWWWQNUSA-N
XLogP3.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-(4-bromo-3-chlorophenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 1218744
1-benzyl-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxopyrrolidine-3-carboxamide
CID 42997877
(3S)-N-(2-ethylphenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 8570864
(3S)-N-(3-methylphenyl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004758
(3R)-N-(4-acetamidophenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004802
(3S)-N-(5-chloro-2-morpholin-4-ylphenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 40975249
N-(2-benzylphenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 42916089
N-(5-methyl-1,2-oxazol-3-yl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 3160086
N-(4-chlorophenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 2964380
N-(2-methoxy-3-pyridinyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 53499094
(3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-pyridin-2-ylpyrrolidine-3-carboxamide
CID 94480588
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-diphenylacetamide
CID 2567069

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide (CID 40974865) is (3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide is C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2cc3c(cc2Br)OCCO3)CC1=O.
What is the InChIKey of (3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The InChIKey is FEVRTCBXMNDAFR-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-13(14-5-3-2-4-6-14)24-12-15(9-20(24)25)21(26)23-17-11-19-18(10-16(17)22)27-7-8-28-19/h2-6,10-11,13,15H,7-9,12H2,1H3,(H,23,26)/t13-,15-/m0/s1.
What are the key properties of (3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
(3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide has a molecular weight of 445.31 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 40974865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).