[(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate

C17H22BrNO3 — CID 101088724

IUPAC[(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](N2CCCC2)c2cc(Br)ccc2OC1(C)C
InChIInChI=1S/C17H22BrNO3/c1-11(20)21-16-15(19-8-4-5-9-19)13-10-12(18)6-7-14(13)22-17(16,2)3/h6-7,10,15-16H,4-5,8-9H2,1-3H3/t15-,16+/m1/s1
InChIKeyXQHYMWUXCJWOCO-CVEARBPZSA-N
MW368.27 g/mol
LogP3.69
Rot. Bonds2

About [(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate

[(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate (PubChem CID 101088724) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is [(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate
PubChem CID101088724
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Name[(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](N2CCCC2)c2cc(Br)ccc2OC1(C)C
InChIInChI=1S/C17H22BrNO3/c1-11(20)21-16-15(19-8-4-5-9-19)13-10-12(18)6-7-14(13)22-17(16,2)3/h6-7,10,15-16H,4-5,8-9H2,1-3H3/t15-,16+/m1/s1
InChIKeyXQHYMWUXCJWOCO-CVEARBPZSA-N
XLogP3.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate with MolForge

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Related Compounds

(3S,4R)-3-hydroxy-2,2-dimethyl-4-piperidin-1-yl-3,4-dihydrochromene-6-carboxamide;methane
CID 70578226
(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 70411192
(3S,4R)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-ol
CID 88771836
4-amino-6-bromo-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 15634796
[(3S,4R)-6-bromo-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-3,4-dihydrochromen-3-yl] methanesulfonate
CID 139980005
[(3S,4R)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate
CID 154477774
[(3R,4S)-6-acetyl-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-3,4-dihydrochromen-3-yl] formate
CID 18605737
[6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19982657
[6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19092596
(3R,4R)-6-bromo-3-methyl-3-piperidin-1-yl-2,4-dihydrochromen-4-ol
CID 40544126
[(3S,4R)-5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-yl-3,4-dihydrochromen-3-yl] 3-methylbutanoate
CID 7073239
[(3S,4R)-6-bromo-4-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxopiperazin-1-yl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] methanesulfonate
CID 139979961

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate?
The IUPAC name of [(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate (CID 101088724) is [(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate?
The canonical SMILES for [(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate is CC(=O)O[C@H]1[C@H](N2CCCC2)c2cc(Br)ccc2OC1(C)C.
What is the InChIKey of [(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate?
The InChIKey is XQHYMWUXCJWOCO-CVEARBPZSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-11(20)21-16-15(19-8-4-5-9-19)13-10-12(18)6-7-14(13)22-17(16,2)3/h6-7,10,15-16H,4-5,8-9H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of [(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate?
[(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate has a molecular weight of 368.27 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-bromo-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 101088724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).