(3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide

C14H17BrN2O3 — CID 94162915

IUPAC(3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCN(Cc2cc3c(cc2Br)OCCO3)C1
InChIInChI=1S/C14H17BrN2O3/c15-11-6-13-12(19-3-4-20-13)5-10(11)8-17-2-1-9(7-17)14(16)18/h5-6,9H,1-4,7-8H2,(H2,16,18)/t9-/m1/s1
InChIKeyCVWFPDPAXKECSM-SECBINFHSA-N
MW341.21 g/mol
LogP1.53
Rot. Bonds3

About (3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide

(3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 94162915) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is (3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID94162915
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name(3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCN(Cc2cc3c(cc2Br)OCCO3)C1
InChIInChI=1S/C14H17BrN2O3/c15-11-6-13-12(19-3-4-20-13)5-10(11)8-17-2-1-9(7-17)14(16)18/h5-6,9H,1-4,7-8H2,(H2,16,18)/t9-/m1/s1
InChIKeyCVWFPDPAXKECSM-SECBINFHSA-N
XLogP1.53
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-cyclopropylpiperidine-4-carboxamide
CID 55916384
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpiperidin-4-ol
CID 114681498
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906773
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927627
1-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 126842156
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 51129252
1-[[2-(aminomethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 114081799
N-[(3R)-1-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-2-methylpropanamide
CID 97259775
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpyrrolidin-3-amine
CID 103576942
(2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914292
(3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide
CID 99638888
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372329

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide (CID 94162915) is (3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CCN(Cc2cc3c(cc2Br)OCCO3)C1.
What is the InChIKey of (3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is CVWFPDPAXKECSM-SECBINFHSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-11-6-13-12(19-3-4-20-13)5-10(11)8-17-2-1-9(7-17)14(16)18/h5-6,9H,1-4,7-8H2,(H2,16,18)/t9-/m1/s1.
What are the key properties of (3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide?
(3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 341.21 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 94162915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).