(6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C14H14BrNO3 — CID 79029938

IUPAC(6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(C1=Cc2cc(Br)ccc2OC1)N1CC[C@H](O)C1
InChIInChI=1S/C14H14BrNO3/c15-11-1-2-13-9(6-11)5-10(8-19-13)14(18)16-4-3-12(17)7-16/h1-2,5-6,12,17H,3-4,7-8H2/t12-/m0/s1
InChIKeyMVGDOCGIYYFGTD-LBPRGKRZSA-N
MW324.17 g/mol
LogP1.82
Rot. Bonds1

About (6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

(6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 79029938) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is (6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID79029938
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name(6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(C1=Cc2cc(Br)ccc2OC1)N1CC[C@H](O)C1
InChIInChI=1S/C14H14BrNO3/c15-11-1-2-13-9(6-11)5-10(8-19-13)14(18)16-4-3-12(17)7-16/h1-2,5-6,12,17H,3-4,7-8H2/t12-/m0/s1
InChIKeyMVGDOCGIYYFGTD-LBPRGKRZSA-N
XLogP1.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-bromo-2H-chromen-3-yl)-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 36713025
[4-(6-bromo-2H-chromene-3-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 32890239
(6-bromo-2H-chromen-3-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030457
(4-bromo-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918089
(5-bromo-2-iodophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029701
6-bromo-N-[(3-hydroxycyclopentyl)methyl]-2H-chromene-3-carboxamide
CID 103280040
(4-bromo-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43630039
tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate
CID 118863986
(4-aminopiperidin-1-yl)-(2H-chromen-3-yl)methanone;hydrochloride
CID 119373372
(4-bromo-2-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 43630038
(6-chloro-2H-chromen-3-yl)-[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 96577008
(3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122112139

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 79029938) is (6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is O=C(C1=Cc2cc(Br)ccc2OC1)N1CC[C@H](O)C1.
What is the InChIKey of (6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is MVGDOCGIYYFGTD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14BrNO3/c15-11-1-2-13-9(6-11)5-10(8-19-13)14(18)16-4-3-12(17)7-16/h1-2,5-6,12,17H,3-4,7-8H2/t12-/m0/s1.
What are the key properties of (6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
(6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 324.17 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2H-chromen-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 79029938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).