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

C15H18N2O3 — CID 15634845

IUPACN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C15H18N2O3/c1-9(18)17(4)13-11-7-10(8-16)5-6-12(11)20-15(2,3)14(13)19/h5-7,13-14,19H,1-4H3/t13-,14+/m1/s1
InChIKeyFVOBIZXTSVUSAO-KGLIPLIRSA-N
MW274.32 g/mol
LogP1.61
Rot. Bonds1

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

N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide (PubChem CID 15634845) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
PubChem CID15634845
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC NameN-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C15H18N2O3/c1-9(18)17(4)13-11-7-10(8-16)5-6-12(11)20-15(2,3)14(13)19/h5-7,13-14,19H,1-4H3/t13-,14+/m1/s1
InChIKeyFVOBIZXTSVUSAO-KGLIPLIRSA-N
XLogP1.61
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide
CID 44522849
(2S)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylpyrrolidine-2-carboxamide
CID 158213516
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea
CID 22845735
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile
CID 54025901
(3R,4S)-3-hydroxy-4-[(1-hydroxy-3-methylbutan-2-yl)-methylamino]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 73348131
[4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19021578
ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate
CID 18645519
1-cyano-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylguanidine
CID 150046046
tert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate
CID 73355742
N-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide
CID 67797304
1-cyano-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
CID 54421136

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide?
The IUPAC name of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide (CID 15634845) is N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide is CC(=O)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O.
What is the InChIKey of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide?
The InChIKey is FVOBIZXTSVUSAO-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9(18)17(4)13-11-7-10(8-16)5-6-12(11)20-15(2,3)14(13)19/h5-7,13-14,19H,1-4H3/t13-,14+/m1/s1.
What are the key properties of N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide?
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide has a molecular weight of 274.32 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide is sourced from PubChem (CID 15634845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).