tert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

C28H28BrCl2N3O4 — CID 166344502

IUPACtert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2)(c2cccc(Br)c2)C1
InChIInChI=1S/C28H28BrCl2N3O4/c1-27(2,3)38-26(37)33-12-11-28(17-33,19-5-4-6-20(29)14-19)25(36)32-21-8-10-24(35)34(16-21)15-18-7-9-22(30)23(31)13-18/h4-10,13-14,16H,11-12,15,17H2,1-3H3,(H,32,36)
InChIKeyPROUNPDAKUIAQH-UHFFFAOYSA-N
MW621.36 g/mol
LogP6.48
Rot. Bonds5

About tert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 166344502) has the molecular formula C28H28BrCl2N3O4 and a molecular weight of 621.36 g/mol. Its IUPAC name is tert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID166344502
Molecular FormulaC28H28BrCl2N3O4
Molecular Weight621.36 g/mol
Exact Mass619.06
IUPAC Nametert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2)(c2cccc(Br)c2)C1
InChIInChI=1S/C28H28BrCl2N3O4/c1-27(2,3)38-26(37)33-12-11-28(17-33,19-5-4-6-20(29)14-19)25(36)32-21-8-10-24(35)34(16-21)15-18-7-9-22(30)23(31)13-18/h4-10,13-14,16H,11-12,15,17H2,1-3H3,(H,32,36)
InChIKeyPROUNPDAKUIAQH-UHFFFAOYSA-N
XLogP6.48
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.36
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478
2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxoacetamide
CID 167858894
tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 25133965
tert-butyl 3-(3,4-dichlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]pyrrolidine-1-carboxylate
CID 170432755
N-[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]-2-oxo-1H-pyridine-3-carboxamide
CID 71883323
tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate
CID 100623657
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
N-(1-benzyl-6-oxo-3-pyridinyl)acetamide
CID 167759496
1-[(3,4-dichlorophenyl)methyl]-N-(2,6-dimethylphenyl)-6-oxopyridine-3-carboxamide
CID 8698359
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
CID 4891661
(2S)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]butanedioic acid
CID 7665210
tert-butyl 3-(4-bromophenyl)-3-[2-[[(2-chlorophenyl)-(4-fluoro-3-methylphenyl)methyl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 166354422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (CID 166344502) is tert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2)(c2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PROUNPDAKUIAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrCl2N3O4/c1-27(2,3)38-26(37)33-12-11-28(17-33,19-5-4-6-20(29)14-19)25(36)32-21-8-10-24(35)34(16-21)15-18-7-9-22(30)23(31)13-18/h4-10,13-14,16H,11-12,15,17H2,1-3H3,(H,32,36).
What are the key properties of tert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 621.36 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-bromophenyl)-3-[[1-[(3,4-dichlorophenyl)methyl]-6-oxo-3-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166344502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).