1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

C22H23NO5 — CID 7913336

IUPAC1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Oc2ccc3c(c2)OCO3)CC1=O
InChIInChI=1S/C22H23NO5/c1-3-14(2)17-6-4-5-7-18(17)23-12-15(10-21(23)24)22(25)28-16-8-9-19-20(11-16)27-13-26-19/h4-9,11,14-15H,3,10,12-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyBNFYNPRTPGUOKN-HUUCEWRRSA-N
MW381.43 g/mol
LogP3.89
Rot. Bonds5

About 1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 7913336) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID7913336
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Oc2ccc3c(c2)OCO3)CC1=O
InChIInChI=1S/C22H23NO5/c1-3-14(2)17-6-4-5-7-18(17)23-12-15(10-21(23)24)22(25)28-16-8-9-19-20(11-16)27-13-26-19/h4-9,11,14-15H,3,10,12-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyBNFYNPRTPGUOKN-HUUCEWRRSA-N
XLogP3.89
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(1,3-benzodioxol-5-yl)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 2458183
1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7741524
(3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 2442336
1,3-benzodioxol-5-yl (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 7913319
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 2117412
(2,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908687
(3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908667
(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7947509
[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056922
(5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908582
1-(2-butan-2-ylphenyl)-N-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55345584
[2-(3,4-difluorophenyl)-2-oxoethyl] (3S)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908579

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (CID 7913336) is 1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)Oc2ccc3c(c2)OCO3)CC1=O.
What is the InChIKey of 1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BNFYNPRTPGUOKN-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-14(2)17-6-4-5-7-18(17)23-12-15(10-21(23)24)22(25)28-16-8-9-19-20(11-16)27-13-26-19/h4-9,11,14-15H,3,10,12-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7913336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).