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

C16H19NO4 — CID 137462701

IUPAC3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid
SMILESO=C(O)CCOC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C16H19NO4/c18-14(19)7-8-21-16(20)17-15-12-5-1-3-10(12)9-11-4-2-6-13(11)15/h9H,1-8H2,(H,17,20)(H,18,19)
InChIKeyNDAWAPBYQAPCCG-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.69
Rot. Bonds4

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

3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid (PubChem CID 137462701) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid.

Molecular Properties

Compound Name3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid
PubChem CID137462701
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid
SMILESO=C(O)CCOC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C16H19NO4/c18-14(19)7-8-21-16(20)17-15-12-5-1-3-10(12)9-11-4-2-6-13(11)15/h9H,1-8H2,(H,17,20)(H,18,19)
InChIKeyNDAWAPBYQAPCCG-UHFFFAOYSA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid?
The IUPAC name of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid (CID 137462701) is 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid.
What is the SMILES notation for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid?
The canonical SMILES for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid is O=C(O)CCOC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid?
The InChIKey is NDAWAPBYQAPCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-14(19)7-8-21-16(20)17-15-12-5-1-3-10(12)9-11-4-2-6-13(11)15/h9H,1-8H2,(H,17,20)(H,18,19).
What are the key properties of 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid?
3-(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, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoic acid is sourced from PubChem (CID 137462701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).