1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid

C18H23NO4 — CID 119256385

IUPAC1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C2(C(=O)N3CCC(C)(C(=O)O)C3)CC2)ccc1C
InChIInChI=1S/C18H23NO4/c1-12-4-5-13(10-14(12)23-3)18(6-7-18)15(20)19-9-8-17(2,11-19)16(21)22/h4-5,10H,6-9,11H2,1-3H3,(H,21,22)
InChIKeyOINCWBXDRKQPTF-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.36
Rot. Bonds4

About 1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid

1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256385) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256385
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C2(C(=O)N3CCC(C)(C(=O)O)C3)CC2)ccc1C
InChIInChI=1S/C18H23NO4/c1-12-4-5-13(10-14(12)23-3)18(6-7-18)15(20)19-9-8-17(2,11-19)16(21)22/h4-5,10H,6-9,11H2,1-3H3,(H,21,22)
InChIKeyOINCWBXDRKQPTF-UHFFFAOYSA-N
XLogP2.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-methoxy-4-methylphenyl)cyclopropyl]methanone;hydrochloride
CID 120805528
1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 16770133
(3R)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695146
1-[1-(3-bromophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256916
3-methyl-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxylic acid
CID 63146569
1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146609
1-[1-(3-methoxy-4-methylphenyl)cyclobutanecarbonyl]piperidine-4-carboxylic acid
CID 119349942
(2R)-4-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]morpholine-2-carboxylic acid
CID 125154261
1-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 16769454
1,4-diazepan-1-yl-[1-(3-methoxy-4-methylphenyl)cyclopentyl]methanone
CID 119415679
(3R)-1-(1-acetyl-4-phenylpiperidine-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 97324717
1-[1-(3-chlorophenyl)cyclopentanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256737

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119256385) is 1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid is COc1cc(C2(C(=O)N3CCC(C)(C(=O)O)C3)CC2)ccc1C.
What is the InChIKey of 1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OINCWBXDRKQPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12-4-5-13(10-14(12)23-3)18(6-7-18)15(20)19-9-8-17(2,11-19)16(21)22/h4-5,10H,6-9,11H2,1-3H3,(H,21,22).
What are the key properties of 1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxy-4-methylphenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).