5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid

C16H21ClN2O4 — CID 20738434

IUPAC5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid
SMILESCC(C)CC(=O)N1CCCC1COc1ncc(C(=O)O)cc1Cl
InChIInChI=1S/C16H21ClN2O4/c1-10(2)6-14(20)19-5-3-4-12(19)9-23-15-13(17)7-11(8-18-15)16(21)22/h7-8,10,12H,3-6,9H2,1-2H3,(H,21,22)
InChIKeyKBIZSMKBFRPFNT-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.85
Rot. Bonds6

About 5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid

5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 20738434) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid
PubChem CID20738434
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid
SMILESCC(C)CC(=O)N1CCCC1COc1ncc(C(=O)O)cc1Cl
InChIInChI=1S/C16H21ClN2O4/c1-10(2)6-14(20)19-5-3-4-12(19)9-23-15-13(17)7-11(8-18-15)16(21)22/h7-8,10,12H,3-6,9H2,1-2H3,(H,21,22)
InChIKeyKBIZSMKBFRPFNT-UHFFFAOYSA-N
XLogP2.85
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid
CID 20738223
4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid
CID 20738231
5-chloro-6-cyclopentyloxypyridine-3-carboxylic acid
CID 16796007
6-butan-2-yloxy-5-chloropyridine-3-carboxylic acid
CID 60903616
1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 142036385
5-chloro-6-[2-[di(propan-2-yl)amino]ethoxy]pyridine-3-carboxylic acid
CID 115505424
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
6-(4-butan-2-ylphenoxy)-5-chloropyridine-3-carboxylic acid
CID 107664122
1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 110357875
3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 86788189
4,6-dichloro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 166870743
tert-butyl 2-[[4-(2-aminopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 165117745

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid (CID 20738434) is 5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid is CC(C)CC(=O)N1CCCC1COc1ncc(C(=O)O)cc1Cl.
What is the InChIKey of 5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is KBIZSMKBFRPFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-10(2)6-14(20)19-5-3-4-12(19)9-23-15-13(17)7-11(8-18-15)16(21)22/h7-8,10,12H,3-6,9H2,1-2H3,(H,21,22).
What are the key properties of 5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid?
5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 340.81 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 20738434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).