tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate

C22H26BrN3O3 — CID 151316038

IUPACtert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NNc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H26BrN3O3/c1-22(2,3)29-21(28)26-14-4-5-19(26)20(27)25-24-18-12-8-16(9-13-18)15-6-10-17(23)11-7-15/h6-13,19,24H,4-5,14H2,1-3H3,(H,25,27)
InChIKeyOFLAADONFXPRMU-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.96
Rot. Bonds4

About tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 151316038) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID151316038
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Nametert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)NNc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H26BrN3O3/c1-22(2,3)29-21(28)26-14-4-5-19(26)20(27)25-24-18-12-8-16(9-13-18)15-6-10-17(23)11-7-15/h6-13,19,24H,4-5,14H2,1-3H3,(H,25,27)
InChIKeyOFLAADONFXPRMU-UHFFFAOYSA-N
XLogP4.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate
CID 160674172
tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
tert-butyl 2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66620592
4-[2-[(2S)-1-methoxycarbonylpyrrolidine-2-carbonyl]hydrazinyl]benzoic acid
CID 134210075
tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate
CID 71138687
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
2-[(4-methylanilino)carbamoyl]pyrrolidine-1-carboxamide
CID 134211831
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 56545526
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate (CID 151316038) is tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)NNc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OFLAADONFXPRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-22(2,3)29-21(28)26-14-4-5-19(26)20(27)25-24-18-12-8-16(9-13-18)15-6-10-17(23)11-7-15/h6-13,19,24H,4-5,14H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 460.37 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 151316038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).