N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide

C22H23ClN2O5 — CID 40898069

IUPACN-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H23ClN2O5/c1-22(2,30-17-6-3-15(23)4-7-17)21(27)24-11-14-9-20(26)25(12-14)16-5-8-18-19(10-16)29-13-28-18/h3-8,10,14H,9,11-13H2,1-2H3,(H,24,27)/t14-/m0/s1
InChIKeyQETINCJTWLKMFD-AWEZNQCLSA-N
MW430.89 g/mol
LogP3.40
Rot. Bonds6

About N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide

N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide (PubChem CID 40898069) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide
PubChem CID40898069
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC NameN-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H23ClN2O5/c1-22(2,30-17-6-3-15(23)4-7-17)21(27)24-11-14-9-20(26)25(12-14)16-5-8-18-19(10-16)29-13-28-18/h3-8,10,14H,9,11-13H2,1-2H3,(H,24,27)/t14-/m0/s1
InChIKeyQETINCJTWLKMFD-AWEZNQCLSA-N
XLogP3.40
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-chlorophenyl)methyl]urea
CID 16920267
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-tert-butylurea
CID 40913473
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)acetamide
CID 40898099
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)propanamide
CID 16919234
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3,5-dimethoxyphenyl)urea
CID 40922689
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-chlorobutanamide
CID 16919118
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-fluorobenzamide
CID 40897867
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea
CID 40922613
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide
CID 40897873
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
CID 40912383
1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920032
1-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
CID 40913484

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
The IUPAC name of N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide (CID 40898069) is N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide.
What is the SMILES notation for N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
The canonical SMILES for N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
The InChIKey is QETINCJTWLKMFD-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-22(2,30-17-6-3-15(23)4-7-17)21(27)24-11-14-9-20(26)25(12-14)16-5-8-18-19(10-16)29-13-28-18/h3-8,10,14H,9,11-13H2,1-2H3,(H,24,27)/t14-/m0/s1.
What are the key properties of N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide?
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide has a molecular weight of 430.89 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-chlorophenoxy)-2-methylpropanamide is sourced from PubChem (CID 40898069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).