3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid

C12H17NO3 — CID 18599122

IUPAC3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid
SMILESO=C(O)CCO/N=C1/C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C12H17NO3/c14-12(15)5-6-16-13-11-7-9-3-1-2-4-10(9)8-11/h1-2,9-10H,3-8H2,(H,14,15)/b13-11-/t9-,10+/m1/s1
InChIKeyOHGLNHRCWDLAJJ-DREUUTDHSA-N
MW223.27 g/mol
LogP2.21
Rot. Bonds4

About 3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid

3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid (PubChem CID 18599122) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid.

Molecular Properties

Compound Name3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid
PubChem CID18599122
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid
SMILESO=C(O)CCO/N=C1/C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C12H17NO3/c14-12(15)5-6-16-13-11-7-9-3-1-2-4-10(9)8-11/h1-2,9-10H,3-8H2,(H,14,15)/b13-11-/t9-,10+/m1/s1
InChIKeyOHGLNHRCWDLAJJ-DREUUTDHSA-N
XLogP2.21
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid?
The IUPAC name of 3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid (CID 18599122) is 3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid.
What is the SMILES notation for 3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid?
The canonical SMILES for 3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid is O=C(O)CCO/N=C1/C[C@H]2CC=CC[C@H]2C1.
What is the InChIKey of 3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid?
The InChIKey is OHGLNHRCWDLAJJ-DREUUTDHSA-N. The full InChI is InChI=1S/C12H17NO3/c14-12(15)5-6-16-13-11-7-9-3-1-2-4-10(9)8-11/h1-2,9-10H,3-8H2,(H,14,15)/b13-11-/t9-,10+/m1/s1.
What are the key properties of 3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid?
3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroinden-2-ylidene]amino]oxypropanoic acid is sourced from PubChem (CID 18599122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).