(1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

C19H24N2O3 — CID 66743533

IUPAC(1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1OC)CC[C@@H](CC1=NC(C)(C)CO1)[C@@H]2C#N
InChIInChI=1S/C19H24N2O3/c1-19(2)11-24-17(21-19)9-12-5-6-14-13(15(12)10-20)7-8-16(22-3)18(14)23-4/h7-8,12,15H,5-6,9,11H2,1-4H3/t12-,15-/m0/s1
InChIKeyOBAISUCJGOLHOT-WFASDCNBSA-N
MW328.41 g/mol
LogP3.47
Rot. Bonds4

About (1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

(1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (PubChem CID 66743533) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is (1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name(1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
PubChem CID66743533
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name(1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1OC)CC[C@@H](CC1=NC(C)(C)CO1)[C@@H]2C#N
InChIInChI=1S/C19H24N2O3/c1-19(2)11-24-17(21-19)9-12-5-6-14-13(15(12)10-20)7-8-16(22-3)18(14)23-4/h7-8,12,15H,5-6,9,11H2,1-4H3/t12-,15-/m0/s1
InChIKeyOBAISUCJGOLHOT-WFASDCNBSA-N
XLogP3.47
TPSA63.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
The IUPAC name of (1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (CID 66743533) is (1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile.
What is the SMILES notation for (1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
The canonical SMILES for (1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile is COc1ccc2c(c1OC)CC[C@@H](CC1=NC(C)(C)CO1)[C@@H]2C#N.
What is the InChIKey of (1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
The InChIKey is OBAISUCJGOLHOT-WFASDCNBSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-19(2)11-24-17(21-19)9-12-5-6-14-13(15(12)10-20)7-8-16(22-3)18(14)23-4/h7-8,12,15H,5-6,9,11H2,1-4H3/t12-,15-/m0/s1.
What are the key properties of (1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
(1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 328.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 66743533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).