(3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

C22H23Cl2NO3 — CID 7908667

IUPAC(3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@H](C)c1ccccc1N1C[C@H](C(=O)OCc2ccc(Cl)c(Cl)c2)CC1=O
InChIInChI=1S/C22H23Cl2NO3/c1-3-14(2)17-6-4-5-7-20(17)25-12-16(11-21(25)26)22(27)28-13-15-8-9-18(23)19(24)10-15/h4-10,14,16H,3,11-13H2,1-2H3/t14-,16+/m0/s1
InChIKeyOOKLVKNSGZGIGI-GOEBONIOSA-N
MW420.34 g/mol
LogP5.60
Rot. Bonds6

About (3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate

(3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 7908667) has the molecular formula C22H23Cl2NO3 and a molecular weight of 420.34 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID7908667
Molecular FormulaC22H23Cl2NO3
Molecular Weight420.34 g/mol
Exact Mass419.11
IUPAC Name(3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@H](C)c1ccccc1N1C[C@H](C(=O)OCc2ccc(Cl)c(Cl)c2)CC1=O
InChIInChI=1S/C22H23Cl2NO3/c1-3-14(2)17-6-4-5-7-20(17)25-12-16(11-21(25)26)22(27)28-13-15-8-9-18(23)19(24)10-15/h4-10,14,16H,3,11-13H2,1-2H3/t14-,16+/m0/s1
InChIKeyOOKLVKNSGZGIGI-GOEBONIOSA-N
XLogP5.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908687
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 2117412
(5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908582
(3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 2442336
[2-(benzylamino)-2-oxoethyl] (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908723
[2-(3,4-difluorophenyl)-2-oxoethyl] (3S)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908579
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (3S)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 8572361
1,3-benzodioxol-5-yl (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7913336
[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056922
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (3S)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 8572641
methyl 2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoate
CID 55343911
(4-methylphenyl)methyl (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466348

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate (CID 7908667) is (3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is CC[C@H](C)c1ccccc1N1C[C@H](C(=O)OCc2ccc(Cl)c(Cl)c2)CC1=O.
What is the InChIKey of (3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OOKLVKNSGZGIGI-GOEBONIOSA-N. The full InChI is InChI=1S/C22H23Cl2NO3/c1-3-14(2)17-6-4-5-7-20(17)25-12-16(11-21(25)26)22(27)28-13-15-8-9-18(23)19(24)10-15/h4-10,14,16H,3,11-13H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate?
(3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 420.34 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7908667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).