(5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

C25H29NO5 — CID 7908582

IUPAC(5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@H](C)c1ccccc1N1C[C@H](C(=O)OCc2cc(C(C)=O)ccc2OC)CC1=O
InChIInChI=1S/C25H29NO5/c1-5-16(2)21-8-6-7-9-22(21)26-14-19(13-24(26)28)25(29)31-15-20-12-18(17(3)27)10-11-23(20)30-4/h6-12,16,19H,5,13-15H2,1-4H3/t16-,19+/m0/s1
InChIKeyDNXKWBRWSMEVFI-QFBILLFUSA-N
MW423.51 g/mol
LogP4.51
Rot. Bonds8

About (5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

(5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 7908582) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID7908582
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@H](C)c1ccccc1N1C[C@H](C(=O)OCc2cc(C(C)=O)ccc2OC)CC1=O
InChIInChI=1S/C25H29NO5/c1-5-16(2)21-8-6-7-9-22(21)26-14-19(13-24(26)28)25(29)31-15-20-12-18(17(3)27)10-11-23(20)30-4/h6-12,16,19H,5,13-15H2,1-4H3/t16-,19+/m0/s1
InChIKeyDNXKWBRWSMEVFI-QFBILLFUSA-N
XLogP4.51
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634409
(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-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 40602516
[2-(3,4-difluorophenyl)-2-oxoethyl] (3S)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908579
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 2117412
[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056922
(3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 2442336
1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7913336
methyl 2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate
CID 55343911
1-(2-butan-2-ylphenyl)-N-(3,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55345584
[2-(3-fluoroanilino)-2-oxoethyl] (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908539

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (CID 7908582) is (5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is CC[C@H](C)c1ccccc1N1C[C@H](C(=O)OCc2cc(C(C)=O)ccc2OC)CC1=O.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DNXKWBRWSMEVFI-QFBILLFUSA-N. The full InChI is InChI=1S/C25H29NO5/c1-5-16(2)21-8-6-7-9-22(21)26-14-19(13-24(26)28)25(29)31-15-20-12-18(17(3)27)10-11-23(20)30-4/h6-12,16,19H,5,13-15H2,1-4H3/t16-,19+/m0/s1.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7908582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).