2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid

C15H19ClN2O5 — CID 54220085

IUPAC2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cnc(Cl)c(C(=O)O)c1
InChIInChI=1S/C15H19ClN2O5/c1-15(2,3)23-14(21)18-5-4-9(18)8-22-10-6-11(13(19)20)12(16)17-7-10/h6-7,9H,4-5,8H2,1-3H3,(H,19,20)/t9-/m0/s1
InChIKeyQBYSHKJIKMQBRB-VIFPVBQESA-N
MW342.78 g/mol
LogP2.82
Rot. Bonds4

About 2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid

2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 54220085) has the molecular formula C15H19ClN2O5 and a molecular weight of 342.78 g/mol. Its IUPAC name is 2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid
PubChem CID54220085
Molecular FormulaC15H19ClN2O5
Molecular Weight342.78 g/mol
Exact Mass342.10
IUPAC Name2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cnc(Cl)c(C(=O)O)c1
InChIInChI=1S/C15H19ClN2O5/c1-15(2,3)23-14(21)18-5-4-9(18)8-22-10-6-11(13(19)20)12(16)17-7-10/h6-7,9H,4-5,8H2,1-3H3,(H,19,20)/t9-/m0/s1
InChIKeyQBYSHKJIKMQBRB-VIFPVBQESA-N
XLogP2.82
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 22961821
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 22961840
tert-butyl 2-[(5-bromo-6-chloro-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 18458747
tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10574471
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl (2S)-2-[[6-(fluoromethyl)-5-methyl-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 54040757
tert-butyl (2S)-2-[[6-(difluoromethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 21345219
tert-butyl (2R)-2-(1H-pyrazol-4-yloxymethyl)azetidine-1-carboxylate
CID 171592876
tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371313
tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 56595566
tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371356

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid (CID 54220085) is 2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@H]1COc1cnc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is QBYSHKJIKMQBRB-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19ClN2O5/c1-15(2,3)23-14(21)18-5-4-9(18)8-22-10-6-11(13(19)20)12(16)17-7-10/h6-7,9H,4-5,8H2,1-3H3,(H,19,20)/t9-/m0/s1.
What are the key properties of 2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid?
2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 342.78 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 54220085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).