5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid

C15H14ClNO3 — CID 117471138

IUPAC5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2c(O)ccc3cc(Cl)ccc23)C1
InChIInChI=1S/C15H14ClNO3/c16-10-2-3-11-8(5-10)1-4-13(18)14(11)12-6-9(7-17-12)15(19)20/h1-5,9,12,17-18H,6-7H2,(H,19,20)
InChIKeyVCXDMAHUGHHVIF-UHFFFAOYSA-N
MW291.73 g/mol
LogP2.93
Rot. Bonds2

About 5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid

5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117471138) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid
PubChem CID117471138
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2c(O)ccc3cc(Cl)ccc23)C1
InChIInChI=1S/C15H14ClNO3/c16-10-2-3-11-8(5-10)1-4-13(18)14(11)12-6-9(7-17-12)15(19)20/h1-5,9,12,17-18H,6-7H2,(H,19,20)
InChIKeyVCXDMAHUGHHVIF-UHFFFAOYSA-N
XLogP2.93
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.93
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 5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid (CID 117471138) is 5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2c(O)ccc3cc(Cl)ccc23)C1.
What is the InChIKey of 5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is VCXDMAHUGHHVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c16-10-2-3-11-8(5-10)1-4-13(18)14(11)12-6-9(7-17-12)15(19)20/h1-5,9,12,17-18H,6-7H2,(H,19,20).
What are the key properties of 5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid?
5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.73 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2-hydroxynaphthalen-1-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117471138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).