[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate

C14H13BrFNO4 — CID 101189548

IUPAC[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](OC(=O)[C@@H](F)Br)[C@@H]1O
InChIInChI=1S/C14H13BrFNO4/c1-14(2)11(18)10(20-13(19)12(15)16)8-5-7(6-17)3-4-9(8)21-14/h3-5,10-12,18H,1-2H3/t10-,11+,12-/m1/s1
InChIKeyQXMPPXZAOAPGPY-GRYCIOLGSA-N
MW358.16 g/mol
LogP2.36
Rot. Bonds2

About [(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate

[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate (PubChem CID 101189548) has the molecular formula C14H13BrFNO4 and a molecular weight of 358.16 g/mol. Its IUPAC name is [(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate.

Molecular Properties

Compound Name[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate
PubChem CID101189548
Molecular FormulaC14H13BrFNO4
Molecular Weight358.16 g/mol
Exact Mass357.00
IUPAC Name[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate
SMILESCC1(C)Oc2ccc(C#N)cc2[C@@H](OC(=O)[C@@H](F)Br)[C@@H]1O
InChIInChI=1S/C14H13BrFNO4/c1-14(2)11(18)10(20-13(19)12(15)16)8-5-7(6-17)3-4-9(8)21-14/h3-5,10-12,18H,1-2H3/t10-,11+,12-/m1/s1
InChIKeyQXMPPXZAOAPGPY-GRYCIOLGSA-N
XLogP2.36
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile
CID 14511090
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile
CID 67947826
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54556142
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
N-[(3R,4S)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-2-methylpropanamide
CID 54252066
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848
(3R,4S)-3-hydroxy-4-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 73348131
[(3R,4S)-3-bromo-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-3-(3,4-dichlorobenzoyl)sulfanyl-2-methylpropanoate
CID 18647884
tert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate
CID 73355742

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate?
The IUPAC name of [(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate (CID 101189548) is [(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate.
What is the SMILES notation for [(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate?
The canonical SMILES for [(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate is CC1(C)Oc2ccc(C#N)cc2[C@@H](OC(=O)[C@@H](F)Br)[C@@H]1O.
What is the InChIKey of [(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate?
The InChIKey is QXMPPXZAOAPGPY-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H13BrFNO4/c1-14(2)11(18)10(20-13(19)12(15)16)8-5-7(6-17)3-4-9(8)21-14/h3-5,10-12,18H,1-2H3/t10-,11+,12-/m1/s1.
What are the key properties of [(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate?
[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate has a molecular weight of 358.16 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate is sourced from PubChem (CID 101189548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).