[1-[(2-hydroxy-1,3-dihydroinden-2-yl)methylamino]-2-methyl-1-oxopropan-2-yl] acetate

C16H21NO4 — CID 91631197

IUPAC[1-[(2-hydroxy-1,3-dihydroinden-2-yl)methylamino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NCC1(O)Cc2ccccc2C1
InChIInChI=1S/C16H21NO4/c1-11(18)21-15(2,3)14(19)17-10-16(20)8-12-6-4-5-7-13(12)9-16/h4-7,20H,8-10H2,1-3H3,(H,17,19)
InChIKeyLVUPNKZPCWCJEJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.97
Rot. Bonds4

About [1-[(2-hydroxy-1,3-dihydroinden-2-yl)methylamino]-2-methyl-1-oxopropan-2-yl] acetate

[1-[(2-hydroxy-1,3-dihydroinden-2-yl)methylamino]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 91631197) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is [1-[(2-hydroxy-1,3-dihydroinden-2-yl)methylamino]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(2-hydroxy-1,3-dihydroinden-2-yl)methylamino]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID91631197
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name[1-[(2-hydroxy-1,3-dihydroinden-2-yl)methylamino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)NCC1(O)Cc2ccccc2C1
InChIInChI=1S/C16H21NO4/c1-11(18)21-15(2,3)14(19)17-10-16(20)8-12-6-4-5-7-13(12)9-16/h4-7,20H,8-10H2,1-3H3,(H,17,19)
InChIKeyLVUPNKZPCWCJEJ-UHFFFAOYSA-N
XLogP0.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-hydroxy-1,3-dihydroinden-2-yl)methylamino]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[(2-hydroxy-1,3-dihydroinden-2-yl)methylamino]-2-methyl-1-oxopropan-2-yl] acetate (CID 91631197) is [1-[(2-hydroxy-1,3-dihydroinden-2-yl)methylamino]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[(2-hydroxy-1,3-dihydroinden-2-yl)methylamino]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[(2-hydroxy-1,3-dihydroinden-2-yl)methylamino]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)NCC1(O)Cc2ccccc2C1.
What is the InChIKey of [1-[(2-hydroxy-1,3-dihydroinden-2-yl)methylamino]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is LVUPNKZPCWCJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(18)21-15(2,3)14(19)17-10-16(20)8-12-6-4-5-7-13(12)9-16/h4-7,20H,8-10H2,1-3H3,(H,17,19).
What are the key properties of [1-[(2-hydroxy-1,3-dihydroinden-2-yl)methylamino]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[(2-hydroxy-1,3-dihydroinden-2-yl)methylamino]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 291.35 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-hydroxy-1,3-dihydroinden-2-yl)methylamino]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 91631197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).