2-methylpropyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate

C19H25NO4 — CID 137462704

IUPAC2-methylpropyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate
SMILESCC(C)COC(=O)COC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C19H25NO4/c1-12(2)10-23-17(21)11-24-19(22)20-18-15-7-3-5-13(15)9-14-6-4-8-16(14)18/h9,12H,3-8,10-11H2,1-2H3,(H,20,22)
InChIKeyKWLNMZARYOMMSQ-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.41
Rot. Bonds5

About 2-methylpropyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate

2-methylpropyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate (PubChem CID 137462704) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-methylpropyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate.

Molecular Properties

Compound Name2-methylpropyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate
PubChem CID137462704
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-methylpropyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate
SMILESCC(C)COC(=O)COC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C19H25NO4/c1-12(2)10-23-17(21)11-24-19(22)20-18-15-7-3-5-13(15)9-14-6-4-8-16(14)18/h9,12H,3-8,10-11H2,1-2H3,(H,20,22)
InChIKeyKWLNMZARYOMMSQ-UHFFFAOYSA-N
XLogP3.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate?
The IUPAC name of 2-methylpropyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate (CID 137462704) is 2-methylpropyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate.
What is the SMILES notation for 2-methylpropyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate?
The canonical SMILES for 2-methylpropyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate is CC(C)COC(=O)COC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 2-methylpropyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate?
The InChIKey is KWLNMZARYOMMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-12(2)10-23-17(21)11-24-19(22)20-18-15-7-3-5-13(15)9-14-6-4-8-16(14)18/h9,12H,3-8,10-11H2,1-2H3,(H,20,22).
What are the key properties of 2-methylpropyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate?
2-methylpropyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate has a molecular weight of 331.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)acetate is sourced from PubChem (CID 137462704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).