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

C16H18N2O4 — CID 18601769

IUPACN-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
SMILESCCC(=O)C(=O)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C16H18N2O4/c1-4-11(19)15(21)18-13-10-7-9(8-17)5-6-12(10)22-16(2,3)14(13)20/h5-7,13-14,20H,4H2,1-3H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyJZNLMGMIGNRHDK-UONOGXRCSA-N
MW302.33 g/mol
LogP1.23
Rot. Bonds3

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

N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide (PubChem CID 18601769) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide.

Molecular Properties

Compound NameN-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
PubChem CID18601769
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC NameN-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
SMILESCCC(=O)C(=O)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C16H18N2O4/c1-4-11(19)15(21)18-13-10-7-9(8-17)5-6-12(10)22-16(2,3)14(13)20/h5-7,13-14,20H,4H2,1-3H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyJZNLMGMIGNRHDK-UONOGXRCSA-N
XLogP1.23
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
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-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-fluorobenzamide
CID 70105277
2-butyl-1-cyano-3-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]guanidine
CID 88512219
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
N-cyano-N'-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]propanimidamide
CID 15680285
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
CID 19373590
(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide
CID 67809625
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 67556249
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-nitrobenzamide
CID 54279366

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide?
The IUPAC name of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide (CID 18601769) is N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide.
What is the SMILES notation for N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide?
The canonical SMILES for N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide is CCC(=O)C(=O)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide?
The InChIKey is JZNLMGMIGNRHDK-UONOGXRCSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-4-11(19)15(21)18-13-10-7-9(8-17)5-6-12(10)22-16(2,3)14(13)20/h5-7,13-14,20H,4H2,1-3H3,(H,18,21)/t13-,14+/m0/s1.
What are the key properties of N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide?
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide has a molecular weight of 302.33 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide is sourced from PubChem (CID 18601769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).