(2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C20H19NO6 — CID 101001561

IUPAC(2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCOc1ccc([C@@H](c2ccc3c(c2)OCO3)N2C(=O)CC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C20H19NO6/c1-25-14-5-2-12(3-6-14)19(21-15(20(23)24)7-9-18(21)22)13-4-8-16-17(10-13)27-11-26-16/h2-6,8,10,15,19H,7,9,11H2,1H3,(H,23,24)/t15-,19+/m1/s1
InChIKeyYETYHCXNYZFWAD-BEFAXECRSA-N
MW369.37 g/mol
LogP2.59
Rot. Bonds5

About (2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

(2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 101001561) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is (2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID101001561
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name(2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCOc1ccc([C@@H](c2ccc3c(c2)OCO3)N2C(=O)CC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C20H19NO6/c1-25-14-5-2-12(3-6-14)19(21-15(20(23)24)7-9-18(21)22)13-4-8-16-17(10-13)27-11-26-16/h2-6,8,10,15,19H,7,9,11H2,1H3,(H,23,24)/t15-,19+/m1/s1
InChIKeyYETYHCXNYZFWAD-BEFAXECRSA-N
XLogP2.59
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3996456
1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955360
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 3280133
1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 5022340
1-[1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 3488145
1-[1,3-benzodioxol-5-yl-(4-chlorophenyl)methyl]piperidine-2-carboxylic acid
CID 4303213
1-[1,3-benzodioxol-5-yl(phenyl)methyl]pyrrolidine-2,5-dione
CID 25178656
1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5007134
1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4216730
[(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium
CID 7082120
5-[1-(4-methoxyphenyl)prop-2-enyl]-1,3-benzodioxole
CID 141140455

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 101001561) is (2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is COc1ccc([C@@H](c2ccc3c(c2)OCO3)N2C(=O)CC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is YETYHCXNYZFWAD-BEFAXECRSA-N. The full InChI is InChI=1S/C20H19NO6/c1-25-14-5-2-12(3-6-14)19(21-15(20(23)24)7-9-18(21)22)13-4-8-16-17(10-13)27-11-26-16/h2-6,8,10,15,19H,7,9,11H2,1H3,(H,23,24)/t15-,19+/m1/s1.
What are the key properties of (2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
(2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 369.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(S)-1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101001561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).