benzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C26H23Cl2N3O4 — CID 69023514

IUPACbenzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1c(Cl)cccc1Cl)c1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H23Cl2N3O4/c27-20-8-4-9-21(28)23(20)30-24(32)18-11-13-19(14-12-18)29-25(33)22-10-5-15-31(22)26(34)35-16-17-6-2-1-3-7-17/h1-4,6-9,11-14,22H,5,10,15-16H2,(H,29,33)(H,30,32)
InChIKeyMRVKOCOMKRITKU-UHFFFAOYSA-N
MW512.39 g/mol
LogP5.99
Rot. Bonds6

About benzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 69023514) has the molecular formula C26H23Cl2N3O4 and a molecular weight of 512.39 g/mol. Its IUPAC name is benzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID69023514
Molecular FormulaC26H23Cl2N3O4
Molecular Weight512.39 g/mol
Exact Mass511.11
IUPAC Namebenzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1c(Cl)cccc1Cl)c1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H23Cl2N3O4/c27-20-8-4-9-21(28)23(20)30-24(32)18-11-13-19(14-12-18)29-25(33)22-10-5-15-31(22)26(34)35-16-17-6-2-1-3-7-17/h1-4,6-9,11-14,22H,5,10,15-16H2,(H,29,33)(H,30,32)
InChIKeyMRVKOCOMKRITKU-UHFFFAOYSA-N
XLogP5.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.39
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 5194558
benzyl 2-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127517
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
benzyl (2S)-2-[[3-(4-acetylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23581909
benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58533215
benzyl 2-[[5-[4-(cyclopentanecarbonylamino)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582841
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 69023514) is benzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1c(Cl)cccc1Cl)c1ccc(NC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is MRVKOCOMKRITKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O4/c27-20-8-4-9-21(28)23(20)30-24(32)18-11-13-19(14-12-18)29-25(33)22-10-5-15-31(22)26(34)35-16-17-6-2-1-3-7-17/h1-4,6-9,11-14,22H,5,10,15-16H2,(H,29,33)(H,30,32).
What are the key properties of benzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 512.39 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69023514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).