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

C16H20N2O3 — CID 54252066

IUPACN-[(3R,4S)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H]1[C@@H](O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C16H20N2O3/c1-9(2)15(20)18-14-13(19)11-7-10(8-17)5-6-12(11)21-16(14,3)4/h5-7,9,13-14,19H,1-4H3,(H,18,20)/t13-,14+/m0/s1
InChIKeyQXLQSJHPUAIFAV-UONOGXRCSA-N
MW288.35 g/mol
LogP1.90
Rot. Bonds2

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

N-[(3R,4S)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-2-methylpropanamide (PubChem CID 54252066) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[(3R,4S)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3R,4S)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-2-methylpropanamide
PubChem CID54252066
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC NameN-[(3R,4S)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H]1[C@@H](O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C16H20N2O3/c1-9(2)15(20)18-14-13(19)11-7-10(8-17)5-6-12(11)21-16(14,3)4/h5-7,9,13-14,19H,1-4H3,(H,18,20)/t13-,14+/m0/s1
InChIKeyQXLQSJHPUAIFAV-UONOGXRCSA-N
XLogP1.90
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea
CID 15743533
1-(6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-3-methylurea
CID 54129414
1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea
CID 15743537
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54556142
(3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile
CID 57042419
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
CID 18601769
N-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide
CID 67797304
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate
CID 101189548

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-2-methylpropanamide?
The IUPAC name of N-[(3R,4S)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-2-methylpropanamide (CID 54252066) is N-[(3R,4S)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(3R,4S)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[(3R,4S)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-2-methylpropanamide is CC(C)C(=O)N[C@@H]1[C@@H](O)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of N-[(3R,4S)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-2-methylpropanamide?
The InChIKey is QXLQSJHPUAIFAV-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9(2)15(20)18-14-13(19)11-7-10(8-17)5-6-12(11)21-16(14,3)4/h5-7,9,13-14,19H,1-4H3,(H,18,20)/t13-,14+/m0/s1.
What are the key properties of N-[(3R,4S)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-2-methylpropanamide?
N-[(3R,4S)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-2-methylpropanamide has a molecular weight of 288.35 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-2-methylpropanamide is sourced from PubChem (CID 54252066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).