3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid

C21H25N3O5 — CID 175090918

IUPAC3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid
SMILESCOc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)O)C2)c(OC)n1
InChIInChI=1S/C21H25N3O5/c1-13(2)14-7-5-6-8-15(14)21(11-24(12-21)20(26)27)19(25)22-16-9-10-17(28-3)23-18(16)29-4/h5-10,13H,11-12H2,1-4H3,(H,22,25)(H,26,27)
InChIKeyPWUAUNPRYFOBFY-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.09
Rot. Bonds6

About 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid

3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid (PubChem CID 175090918) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid
PubChem CID175090918
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid
SMILESCOc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)O)C2)c(OC)n1
InChIInChI=1S/C21H25N3O5/c1-13(2)14-7-5-6-8-15(14)21(11-24(12-21)20(26)27)19(25)22-16-9-10-17(28-3)23-18(16)29-4/h5-10,13H,11-12H2,1-4H3,(H,22,25)(H,26,27)
InChIKeyPWUAUNPRYFOBFY-UHFFFAOYSA-N
XLogP3.09
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 146265796
methyl 4-[3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2,2-dimethyl-4-oxobutanoate
CID 166512734
N-(2,6-dimethoxy-3-pyridinyl)-3-(hydroxymethyl)-1-(2-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 167456140
1-N-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)cyclohexane-1,4-dicarboxamide
CID 167456210
1-(2,6-dimethoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)urea
CID 167457260
4-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)cyclohexane-1-sulfinic acid
CID 167456151
3-(2-amino-2-oxoethyl)-N-[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]-1-(2-propan-2-ylphenyl)cyclobutane-1-carboxamide
CID 175840291
[1-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 146265906
cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 146265739
tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 162720225
3-[2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-2-oxoethyl]oxetane-3-carboxylic acid
CID 166512843
cyclohexanecarboxylic acid;1-(2,6-dimethoxy-3-pyridinyl)-3-(2-propan-2-ylphenyl)urea
CID 167457259

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid?
The IUPAC name of 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid (CID 175090918) is 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid?
The canonical SMILES for 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid is COc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)O)C2)c(OC)n1.
What is the InChIKey of 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid?
The InChIKey is PWUAUNPRYFOBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-13(2)14-7-5-6-8-15(14)21(11-24(12-21)20(26)27)19(25)22-16-9-10-17(28-3)23-18(16)29-4/h5-10,13H,11-12H2,1-4H3,(H,22,25)(H,26,27).
What are the key properties of 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid?
3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylic acid is sourced from PubChem (CID 175090918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).