4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid

C24H27ClN2O5 — CID 134532521

IUPAC4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1CNC1CC(C(=O)O)N(C(=O)C2CCCO2)C1c1ccccc1
InChIInChI=1S/C24H27ClN2O5/c1-31-20-10-9-17(25)12-16(20)14-26-18-13-19(24(29)30)27(23(28)21-8-5-11-32-21)22(18)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18-19,21-22,26H,5,8,11,13-14H2,1H3,(H,29,30)
InChIKeyVARBNTAWPJGGGD-UHFFFAOYSA-N
MW458.94 g/mol
LogP3.41
Rot. Bonds7

About 4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid

4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 134532521) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is 4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID134532521
Molecular FormulaC24H27ClN2O5
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC Name4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1CNC1CC(C(=O)O)N(C(=O)C2CCCO2)C1c1ccccc1
InChIInChI=1S/C24H27ClN2O5/c1-31-20-10-9-17(25)12-16(20)14-26-18-13-19(24(29)30)27(23(28)21-8-5-11-32-21)22(18)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18-19,21-22,26H,5,8,11,13-14H2,1H3,(H,29,30)
InChIKeyVARBNTAWPJGGGD-UHFFFAOYSA-N
XLogP3.41
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 159497901
3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 154015918
4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 134532465
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47010572
3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 166249845
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 94029080
3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
CID 154016029
cyclohexyl-[3-[(5-cyclopentyl-2-methoxyphenyl)methylamino]-2-phenylpyrrolidin-1-yl]methanone
CID 134532428
2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine
CID 57320485
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 60957296
[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95151432
trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131515

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 134532521) is 4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(Cl)cc1CNC1CC(C(=O)O)N(C(=O)C2CCCO2)C1c1ccccc1.
What is the InChIKey of 4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is VARBNTAWPJGGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5/c1-31-20-10-9-17(25)12-16(20)14-26-18-13-19(24(29)30)27(23(28)21-8-5-11-32-21)22(18)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,18-19,21-22,26H,5,8,11,13-14H2,1H3,(H,29,30).
What are the key properties of 4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 458.94 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(oxolane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134532521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).