3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

C15H18ClNO3 — CID 114322222

IUPAC3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NCc1c(O)cccc1Cl
InChIInChI=1S/C15H18ClNO3/c16-11-2-1-3-12(18)10(11)7-17-14-9-5-4-8(6-9)13(14)15(19)20/h1-3,8-9,13-14,17-18H,4-7H2,(H,19,20)
InChIKeyLQSSAQQOANCNAI-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.63
Rot. Bonds4

About 3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 114322222) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID114322222
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NCc1c(O)cccc1Cl
InChIInChI=1S/C15H18ClNO3/c16-11-2-1-3-12(18)10(11)7-17-14-9-5-4-8(6-9)13(14)15(19)20/h1-3,8-9,13-14,17-18H,4-7H2,(H,19,20)
InChIKeyLQSSAQQOANCNAI-UHFFFAOYSA-N
XLogP2.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 114322222) is 3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1NCc1c(O)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is LQSSAQQOANCNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c16-11-2-1-3-12(18)10(11)7-17-14-9-5-4-8(6-9)13(14)15(19)20/h1-3,8-9,13-14,17-18H,4-7H2,(H,19,20).
What are the key properties of 3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 295.77 g/mol, XLogP of 2.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 114322222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).