(2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C14H17BrClNO4 — CID 119914292

IUPAC(2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CCCN1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H16BrNO4.ClH/c15-10-7-13-12(19-4-5-20-13)6-9(10)8-16-3-1-2-11(16)14(17)18;/h6-7,11H,1-5,8H2,(H,17,18);1H/t11-;/m1./s1
InChIKeyXJIJSCDDXAGUAP-RFVHGSKJSA-N
MW378.65 g/mol
LogP2.69
Rot. Bonds3

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

(2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119914292) has the molecular formula C14H17BrClNO4 and a molecular weight of 378.65 g/mol. Its IUPAC name is (2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119914292
Molecular FormulaC14H17BrClNO4
Molecular Weight378.65 g/mol
Exact Mass377.00
IUPAC Name(2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H]1CCCN1Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H16BrNO4.ClH/c15-10-7-13-12(19-4-5-20-13)6-9(10)8-16-3-1-2-11(16)14(17)18;/h6-7,11H,1-5,8H2,(H,17,18);1H/t11-;/m1./s1
InChIKeyXJIJSCDDXAGUAP-RFVHGSKJSA-N
XLogP2.69
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.65
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2R)-1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038260
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372329
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351698
(2R)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 170899024
(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 119914283
1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036635
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906773
(2S)-1-[[4-[3-[[(2S)-2-carboxypyrrolidin-1-yl]methyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methyl]pyrrolidine-2-carboxylic acid;dihydrochloride
CID 24750066
1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909006
(2R)-1-[(2,5-dichlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038253
(2R)-1-[(3,5-dibromo-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038436

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119914292) is (2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H]1CCCN1Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of (2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is XJIJSCDDXAGUAP-RFVHGSKJSA-N. The full InChI is InChI=1S/C14H16BrNO4.ClH/c15-10-7-13-12(19-4-5-20-13)6-9(10)8-16-3-1-2-11(16)14(17)18;/h6-7,11H,1-5,8H2,(H,17,18);1H/t11-;/m1./s1.
What are the key properties of (2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 378.65 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119914292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).