tert-butyl (2S)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C21H29BrN2O5 — CID 59610482

IUPACtert-butyl (2S)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C21H29BrN2O5/c1-6-28-18(26)21(5,14-9-11-15(22)12-10-14)23-17(25)16-8-7-13-24(16)19(27)29-20(2,3)4/h9-12,16H,6-8,13H2,1-5H3,(H,23,25)/t16-,21?/m0/s1
InChIKeySDHYFUWUQRCKPF-BJQOMGFOSA-N
MW469.38 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl (2S)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59610482) has the molecular formula C21H29BrN2O5 and a molecular weight of 469.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID59610482
Molecular FormulaC21H29BrN2O5
Molecular Weight469.38 g/mol
Exact Mass468.13
IUPAC Nametert-butyl (2S)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C21H29BrN2O5/c1-6-28-18(26)21(5,14-9-11-15(22)12-10-14)23-17(25)16-8-7-13-24(16)19(27)29-20(2,3)4/h9-12,16H,6-8,13H2,1-5H3,(H,23,25)/t16-,21?/m0/s1
InChIKeySDHYFUWUQRCKPF-BJQOMGFOSA-N
XLogP3.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 42628239
tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 42628238
Methyl 2-(4-bromophenyl)-2-((tert-butoxycarbonyl)amino)acetate
CID 45026986
tert-butyl (2S)-2-[[(2S)-2-[[2-(4-bromophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 44387023
Tert-butyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 73758860
methyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]-2-methyl-3-phenylpropanoate
CID 388574
(2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid
CID 70908011
tert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 89090285
Methyl 2-(4-bromo-3-fluorophenyl)-2-(2,5-dioxoimidazolidin-1-yl)acetate
CID 171619386
Methyl 2-(4-bromo-2-fluorophenyl)-2-(2,5-dioxoimidazolidin-1-yl)acetate
CID 176825669
Tert-butyl 4-[1-(4-bromo-3-fluorophenyl)-2-ethoxy-2-oxoethyl]piperazine-1-carboxylate
CID 177334909
methyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]-2-methyl-3-phenylpropanoate
CID 15233963

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 59610482) is tert-butyl (2S)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CCOC(=O)C(C)(NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SDHYFUWUQRCKPF-BJQOMGFOSA-N. The full InChI is InChI=1S/C21H29BrN2O5/c1-6-28-18(26)21(5,14-9-11-15(22)12-10-14)23-17(25)16-8-7-13-24(16)19(27)29-20(2,3)4/h9-12,16H,6-8,13H2,1-5H3,(H,23,25)/t16-,21?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 469.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59610482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).