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

C18H24N2O3 — CID 67797304

IUPACN-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide
SMILESCC(=O)N([C@H]1[C@H](O)c2cc(C#N)ccc2OC1(C)C)C(C)(C)C
InChIInChI=1S/C18H24N2O3/c1-11(21)20(17(2,3)4)16-15(22)13-9-12(10-19)7-8-14(13)23-18(16,5)6/h7-9,15-16,22H,1-6H3/t15-,16+/m1/s1
InChIKeyDHLGBOJABRABMK-CVEARBPZSA-N
MW316.40 g/mol
LogP2.78
Rot. Bonds1

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

N-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide (PubChem CID 67797304) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide
PubChem CID67797304
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC NameN-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide
SMILESCC(=O)N([C@H]1[C@H](O)c2cc(C#N)ccc2OC1(C)C)C(C)(C)C
InChIInChI=1S/C18H24N2O3/c1-11(21)20(17(2,3)4)16-15(22)13-9-12(10-19)7-8-14(13)23-18(16,5)6/h7-9,15-16,22H,1-6H3/t15-,16+/m1/s1
InChIKeyDHLGBOJABRABMK-CVEARBPZSA-N
XLogP2.78
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide?
The IUPAC name of N-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide (CID 67797304) is N-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide.
What is the SMILES notation for N-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide?
The canonical SMILES for N-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide is CC(=O)N([C@H]1[C@H](O)c2cc(C#N)ccc2OC1(C)C)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide?
The InChIKey is DHLGBOJABRABMK-CVEARBPZSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-11(21)20(17(2,3)4)16-15(22)13-9-12(10-19)7-8-14(13)23-18(16,5)6/h7-9,15-16,22H,1-6H3/t15-,16+/m1/s1.
What are the key properties of N-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide?
N-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide has a molecular weight of 316.40 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide is sourced from PubChem (CID 67797304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).