3-chloro-6-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid

C16H21ClN2O4 — CID 72925373

IUPAC3-chloro-6-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid
SMILESCO[C@@]1(C)C[C@@H](O)C12CCN(c1ccc(Cl)c(C(=O)O)n1)CC2
InChIInChI=1S/C16H21ClN2O4/c1-15(23-2)9-11(20)16(15)5-7-19(8-6-16)12-4-3-10(17)13(18-12)14(21)22/h3-4,11,20H,5-9H2,1-2H3,(H,21,22)/t11-,15+/m1/s1
InChIKeyPTFQTMGOSQKMBU-ABAIWWIYSA-N
MW340.81 g/mol
LogP2.19
Rot. Bonds3

About 3-chloro-6-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid

3-chloro-6-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid (PubChem CID 72925373) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 3-chloro-6-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-6-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid
PubChem CID72925373
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name3-chloro-6-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid
SMILESCO[C@@]1(C)C[C@@H](O)C12CCN(c1ccc(Cl)c(C(=O)O)n1)CC2
InChIInChI=1S/C16H21ClN2O4/c1-15(23-2)9-11(20)16(15)5-7-19(8-6-16)12-4-3-10(17)13(18-12)14(21)22/h3-4,11,20H,5-9H2,1-2H3,(H,21,22)/t11-,15+/m1/s1
InChIKeyPTFQTMGOSQKMBU-ABAIWWIYSA-N
XLogP2.19
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-6-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid (CID 72925373) is 3-chloro-6-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-6-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-6-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid is CO[C@@]1(C)C[C@@H](O)C12CCN(c1ccc(Cl)c(C(=O)O)n1)CC2.
What is the InChIKey of 3-chloro-6-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid?
The InChIKey is PTFQTMGOSQKMBU-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-15(23-2)9-11(20)16(15)5-7-19(8-6-16)12-4-3-10(17)13(18-12)14(21)22/h3-4,11,20H,5-9H2,1-2H3,(H,21,22)/t11-,15+/m1/s1.
What are the key properties of 3-chloro-6-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid?
3-chloro-6-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid has a molecular weight of 340.81 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 72925373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).