2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid

C16H19NO4 — CID 137462699

IUPAC2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid
SMILESCC(OC(=O)Nc1c2c(cc3c1CCC3)CCC2)C(=O)O
InChIInChI=1S/C16H19NO4/c1-9(15(18)19)21-16(20)17-14-12-6-2-4-10(12)8-11-5-3-7-13(11)14/h8-9H,2-7H2,1H3,(H,17,20)(H,18,19)
InChIKeySXLRWHKPUJEFQH-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.69
Rot. Bonds3

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

2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid (PubChem CID 137462699) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid.

Molecular Properties

Compound Name2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid
PubChem CID137462699
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid
SMILESCC(OC(=O)Nc1c2c(cc3c1CCC3)CCC2)C(=O)O
InChIInChI=1S/C16H19NO4/c1-9(15(18)19)21-16(20)17-14-12-6-2-4-10(12)8-11-5-3-7-13(11)14/h8-9H,2-7H2,1H3,(H,17,20)(H,18,19)
InChIKeySXLRWHKPUJEFQH-UHFFFAOYSA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid?
The IUPAC name of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid (CID 137462699) is 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid.
What is the SMILES notation for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid?
The canonical SMILES for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid is CC(OC(=O)Nc1c2c(cc3c1CCC3)CCC2)C(=O)O.
What is the InChIKey of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid?
The InChIKey is SXLRWHKPUJEFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-9(15(18)19)21-16(20)17-14-12-6-2-4-10(12)8-11-5-3-7-13(11)14/h8-9H,2-7H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid?
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid is sourced from PubChem (CID 137462699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).