4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid

C18H25NO4 — CID 122033578

IUPAC4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCCOC(=O)C1(C(C)C)CCN(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H25NO4/c1-4-23-17(22)18(13(2)3)9-10-19(12-18)11-14-5-7-15(8-6-14)16(20)21/h5-8,13H,4,9-12H2,1-3H3,(H,20,21)
InChIKeyWNSAYASJJDSVDB-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.80
Rot. Bonds6

About 4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid

4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 122033578) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID122033578
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCCOC(=O)C1(C(C)C)CCN(Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H25NO4/c1-4-23-17(22)18(13(2)3)9-10-19(12-18)11-14-5-7-15(8-6-14)16(20)21/h5-8,13H,4,9-12H2,1-3H3,(H,20,21)
InChIKeyWNSAYASJJDSVDB-UHFFFAOYSA-N
XLogP2.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984298
ethyl 1-(2-amino-2-methylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 120857952
ethyl (3S)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylate
CID 99842677
ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate
CID 163783877
1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984789
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 3-[benzoyl(methyl)amino]-1-benzylpyrrolidine-3-carboxylate
CID 22359901
ethyl (3R)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 100673642
ethyl (3S)-1-(5-acetyl-2-pyridinyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 100673630
1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate
CID 97103556
ethyl (3R)-1-(1,5-dimethylpyrrole-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylate
CID 99841061

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid (CID 122033578) is 4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid is CCOC(=O)C1(C(C)C)CCN(Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is WNSAYASJJDSVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-4-23-17(22)18(13(2)3)9-10-19(12-18)11-14-5-7-15(8-6-14)16(20)21/h5-8,13H,4,9-12H2,1-3H3,(H,20,21).
What are the key properties of 4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid?
4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 122033578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).