benzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate

C29H23Cl2N3O5 — CID 91448532

IUPACbenzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1C(=O)N(c1cccc(-c2ccccc2)c1)N1C(=O)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C29H23Cl2N3O5/c30-24-25(31)28(37)34(27(24)36)33(22-14-7-13-21(17-22)20-11-5-2-6-12-20)26(35)23-15-8-16-32(23)29(38)39-18-19-9-3-1-4-10-19/h1-7,9-14,17,23H,8,15-16,18H2
InChIKeyHZTQQGQUBBBTHW-UHFFFAOYSA-N
MW564.43 g/mol
LogP5.46
Rot. Bonds6

About benzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 91448532) has the molecular formula C29H23Cl2N3O5 and a molecular weight of 564.43 g/mol. Its IUPAC name is benzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID91448532
Molecular FormulaC29H23Cl2N3O5
Molecular Weight564.43 g/mol
Exact Mass563.10
IUPAC Namebenzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1C(=O)N(c1cccc(-c2ccccc2)c1)N1C(=O)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C29H23Cl2N3O5/c30-24-25(31)28(37)34(27(24)36)33(22-14-7-13-21(17-22)20-11-5-2-6-12-20)26(35)23-15-8-16-32(23)29(38)39-18-19-9-3-1-4-10-19/h1-7,9-14,17,23H,8,15-16,18H2
InChIKeyHZTQQGQUBBBTHW-UHFFFAOYSA-N
XLogP5.46
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.43
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[methyl(phenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 14614673
benzyl 2-[(3-hydroxyphenyl)-phenylcarbamoyl]pyrrolidine-1-carboxylate
CID 90904602
benzyl 2-[(4-nitrophenoxy)-phenylcarbamoyl]pyrrolidine-1-carboxylate
CID 91552658
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
benzyl 2-[(E)-C-ethoxy-N-hydroxycarbonimidoyl]pyrrolidine-1-carboxylate
CID 101141607
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2S)-2-[[3-(4-acetylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23581909
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 18345982
benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90726129

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 91448532) is benzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1C(=O)N(c1cccc(-c2ccccc2)c1)N1C(=O)C(Cl)=C(Cl)C1=O.
What is the InChIKey of benzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is HZTQQGQUBBBTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N3O5/c30-24-25(31)28(37)34(27(24)36)33(22-14-7-13-21(17-22)20-11-5-2-6-12-20)26(35)23-15-8-16-32(23)29(38)39-18-19-9-3-1-4-10-19/h1-7,9-14,17,23H,8,15-16,18H2.
What are the key properties of benzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 564.43 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3,4-dichloro-2,5-dioxopyrrol-1-yl)-(3-phenylphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91448532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).