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

C21H29BrN2O6 — CID 142572584

IUPACtert-butyl (4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(NC(=O)C1C[C@@H](O)CN1C(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C21H29BrN2O6/c1-6-29-18(27)21(5,13-7-9-14(22)10-8-13)23-17(26)16-11-15(25)12-24(16)19(28)30-20(2,3)4/h7-10,15-16,25H,6,11-12H2,1-5H3,(H,23,26)/t15-,16?,21?/m1/s1
InChIKeyDQUIVVRSNXXYBC-IZINQKCZSA-N
MW485.38 g/mol
LogP2.71
Rot. Bonds5

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

tert-butyl (4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 142572584) has the molecular formula C21H29BrN2O6 and a molecular weight of 485.38 g/mol. Its IUPAC name is tert-butyl (4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID142572584
Molecular FormulaC21H29BrN2O6
Molecular Weight485.38 g/mol
Exact Mass484.12
IUPAC Nametert-butyl (4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(NC(=O)C1C[C@@H](O)CN1C(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C21H29BrN2O6/c1-6-29-18(27)21(5,13-7-9-14(22)10-8-13)23-17(26)16-11-15(25)12-24(16)19(28)30-20(2,3)4/h7-10,15-16,25H,6,11-12H2,1-5H3,(H,23,26)/t15-,16?,21?/m1/s1
InChIKeyDQUIVVRSNXXYBC-IZINQKCZSA-N
XLogP2.71
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate
CID 156836585
methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate
CID 156837058
tert-butyl N-[(2S)-1-[(2S,4R)-2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 166458716
tert-butyl (2S,4R)-2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 168896459
tert-butyl 2-[[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 169708835
tert-butyl (2S,4R)-2-[1-(4-bromo-2-fluorophenyl)ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 169727065
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170323909
tert-butyl N-[1-[(2S,4R)-2-[[1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170323912
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170584228
(2S,3R,4S)-1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-hydroxy-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 155987816
1,2-Pyrrolidinedicarboxylic acid, 2-(4-bromophenyl)-, 1-(1,1-dimethylethyl) este em leader
CID 57611861

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 142572584) is tert-butyl (4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is CCOC(=O)C(C)(NC(=O)C1C[C@@H](O)CN1C(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl (4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is DQUIVVRSNXXYBC-IZINQKCZSA-N. The full InChI is InChI=1S/C21H29BrN2O6/c1-6-29-18(27)21(5,13-7-9-14(22)10-8-13)23-17(26)16-11-15(25)12-24(16)19(28)30-20(2,3)4/h7-10,15-16,25H,6,11-12H2,1-5H3,(H,23,26)/t15-,16?,21?/m1/s1.
What are the key properties of tert-butyl (4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 485.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 142572584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).