1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid

C19H25NO5 — CID 146134432

IUPAC1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid
SMILESCOc1cc(CC2CN(C(=O)C3(C(=O)O)CCCC3)C2)cc(OC)c1
InChIInChI=1S/C19H25NO5/c1-24-15-8-13(9-16(10-15)25-2)7-14-11-20(12-14)17(21)19(18(22)23)5-3-4-6-19/h8-10,14H,3-7,11-12H2,1-2H3,(H,22,23)
InChIKeyHFFMNYSTNSDDNT-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.35
Rot. Bonds6

About 1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid

1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 146134432) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid
PubChem CID146134432
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid
SMILESCOc1cc(CC2CN(C(=O)C3(C(=O)O)CCCC3)C2)cc(OC)c1
InChIInChI=1S/C19H25NO5/c1-24-15-8-13(9-16(10-15)25-2)7-14-11-20(12-14)17(21)19(18(22)23)5-3-4-6-19/h8-10,14H,3-7,11-12H2,1-2H3,(H,22,23)
InChIKeyHFFMNYSTNSDDNT-UHFFFAOYSA-N
XLogP2.35
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid (CID 146134432) is 1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid is COc1cc(CC2CN(C(=O)C3(C(=O)O)CCCC3)C2)cc(OC)c1.
What is the InChIKey of 1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid?
The InChIKey is HFFMNYSTNSDDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-24-15-8-13(9-16(10-15)25-2)7-14-11-20(12-14)17(21)19(18(22)23)5-3-4-6-19/h8-10,14H,3-7,11-12H2,1-2H3,(H,22,23).
What are the key properties of 1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid?
1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-dimethoxyphenyl)methyl]azetidine-1-carbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 146134432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).