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

C18H23BrN2O4 — CID 87127388

IUPACtert-butyl 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)N(CC=O)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O4/c1-18(2,3)25-17(24)21-10-4-5-15(21)16(23)20(11-12-22)14-8-6-13(19)7-9-14/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeyXRLQMKXUMPDTNI-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.38
Rot. Bonds4

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

tert-butyl 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 87127388) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID87127388
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Nametert-butyl 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)N(CC=O)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O4/c1-18(2,3)25-17(24)21-10-4-5-15(21)16(23)20(11-12-22)14-8-6-13(19)7-9-14/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeyXRLQMKXUMPDTNI-UHFFFAOYSA-N
XLogP3.38
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173131
tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 97177305
tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632837
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate
CID 71138687
tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate
CID 151316038
tert-butyl 2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66620592
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate
CID 91212073
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158186859

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate (CID 87127388) is tert-butyl 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)N(CC=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XRLQMKXUMPDTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-18(2,3)25-17(24)21-10-4-5-15(21)16(23)20(11-12-22)14-8-6-13(19)7-9-14/h6-9,12,15H,4-5,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 411.30 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87127388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).