4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide

C17H20BrNO2 — CID 70050237

IUPAC4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide
SMILESBr.Oc1ccc([C@H]2CNC[C@H]2Cc2ccccc2)cc1O
InChIInChI=1S/C17H19NO2.BrH/c19-16-7-6-13(9-17(16)20)15-11-18-10-14(15)8-12-4-2-1-3-5-12;/h1-7,9,14-15,18-20H,8,10-11H2;1H/t14-,15-;/m1./s1
InChIKeyVTZQOPDNOXFTAF-CTHHTMFSSA-N
MW350.26 g/mol
LogP3.22
Rot. Bonds3

About 4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide

4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide (PubChem CID 70050237) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide.

Molecular Properties

Compound Name4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide
PubChem CID70050237
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide
SMILESBr.Oc1ccc([C@H]2CNC[C@H]2Cc2ccccc2)cc1O
InChIInChI=1S/C17H19NO2.BrH/c19-16-7-6-13(9-17(16)20)15-11-18-10-14(15)8-12-4-2-1-3-5-12;/h1-7,9,14-15,18-20H,8,10-11H2;1H/t14-,15-;/m1./s1
InChIKeyVTZQOPDNOXFTAF-CTHHTMFSSA-N
XLogP3.22
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(3R,4R)-4-(2-methylphenyl)pyrrolidin-3-yl]benzene-1,2-diol
CID 70090139
(3S,4R)-4-benzyl-N,N-dimethylpyrrolidin-3-amine
CID 129386795
4-[3-(aminomethyl)piperidin-4-yl]benzene-1,2-diol
CID 82617235
(3R,4S)-3-benzyl-4-methoxypyrrolidine
CID 59265809
1-[(3S,4S)-4-benzylpyrrolidin-3-yl]-N-methylmethanamine
CID 68835618
4-[(4S)-3a,4,5,6,7,7a-hexahydrothieno[2,3-c]pyridin-4-yl]benzene-1,2-diol
CID 177305240
(3R,4S)-3-ethyl-4-phenylpyrrolidine
CID 124705784
(3S,4R)-3-ethyl-4-phenylpyrrolidine
CID 124705552
3-benzyl-4-(1-methylpyrazol-4-yl)piperidine
CID 79321270
3-benzylazetidine;hydrochloride
CID 54592835
4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol
CID 22168464
2-(4-phenylpyrrolidin-3-yl)acetate
CID 71775839

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide?
The IUPAC name of 4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide (CID 70050237) is 4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide.
What is the SMILES notation for 4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide?
The canonical SMILES for 4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide is Br.Oc1ccc([C@H]2CNC[C@H]2Cc2ccccc2)cc1O.
What is the InChIKey of 4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide?
The InChIKey is VTZQOPDNOXFTAF-CTHHTMFSSA-N. The full InChI is InChI=1S/C17H19NO2.BrH/c19-16-7-6-13(9-17(16)20)15-11-18-10-14(15)8-12-4-2-1-3-5-12;/h1-7,9,14-15,18-20H,8,10-11H2;1H/t14-,15-;/m1./s1.
What are the key properties of 4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide?
4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide has a molecular weight of 350.26 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-4-benzylpyrrolidin-3-yl]benzene-1,2-diol;hydrobromide is sourced from PubChem (CID 70050237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).