[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C15H16ClN3O4 — CID 99799876

IUPAC[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCN(C)c1noc(COC(=O)[C@H]2COc3ccc(Cl)cc3C2)n1
InChIInChI=1S/C15H16ClN3O4/c1-19(2)15-17-13(23-18-15)8-22-14(20)10-5-9-6-11(16)3-4-12(9)21-7-10/h3-4,6,10H,5,7-8H2,1-2H3/t10-/m1/s1
InChIKeyHUHAJVBSDKBGRX-SNVBAGLBSA-N
MW337.76 g/mol
LogP2.08
Rot. Bonds4

About [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 99799876) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID99799876
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCN(C)c1noc(COC(=O)[C@H]2COc3ccc(Cl)cc3C2)n1
InChIInChI=1S/C15H16ClN3O4/c1-19(2)15-17-13(23-18-15)8-22-14(20)10-5-9-6-11(16)3-4-12(9)21-7-10/h3-4,6,10H,5,7-8H2,1-2H3/t10-/m1/s1
InChIKeyHUHAJVBSDKBGRX-SNVBAGLBSA-N
XLogP2.08
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 102563561
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8646682
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647537
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647535
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641537
(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647223
(5-methoxycarbonylfuran-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643443
[4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 30493060
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8651166
(7,8-dimethyl-2-oxochromen-4-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643120

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 99799876) is [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is CN(C)c1noc(COC(=O)[C@H]2COc3ccc(Cl)cc3C2)n1.
What is the InChIKey of [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is HUHAJVBSDKBGRX-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-19(2)15-17-13(23-18-15)8-22-14(20)10-5-9-6-11(16)3-4-12(9)21-7-10/h3-4,6,10H,5,7-8H2,1-2H3/t10-/m1/s1.
What are the key properties of [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 337.76 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 99799876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).