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

C19H26BrN3O5 — CID 142572828

IUPACtert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@](C)(C(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C19H26BrN3O5/c1-18(2,3)28-17(27)23-10-13(24)9-14(23)15(25)22-19(4,16(21)26)11-5-7-12(20)8-6-11/h5-8,13-14,24H,9-10H2,1-4H3,(H2,21,26)(H,22,25)/t13-,14+,19+/m1/s1
InChIKeyMBLYQUUUSGDHEQ-TYILLQQXSA-N
MW456.34 g/mol
LogP1.64
Rot. Bonds4

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

tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 142572828) has the molecular formula C19H26BrN3O5 and a molecular weight of 456.34 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID142572828
Molecular FormulaC19H26BrN3O5
Molecular Weight456.34 g/mol
Exact Mass455.11
IUPAC Nametert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@](C)(C(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C19H26BrN3O5/c1-18(2,3)28-17(27)23-10-13(24)9-14(23)15(25)22-19(4,16(21)26)11-5-7-12(20)8-6-11/h5-8,13-14,24H,9-10H2,1-4H3,(H2,21,26)(H,22,25)/t13-,14+,19+/m1/s1
InChIKeyMBLYQUUUSGDHEQ-TYILLQQXSA-N
XLogP1.64
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide
CID 168276187
Ac-Gly(tBu)-Hyp-D-Phe(4-Br)-NH2
CID 177375000
(2S,4R)-tert-butyl 2-((3-bromo-5-fluorobenzyl)carbamoyl)-4-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 118019847
Tert-butyl 2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 122439645
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 142572828) is tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@](C)(C(N)=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is MBLYQUUUSGDHEQ-TYILLQQXSA-N. The full InChI is InChI=1S/C19H26BrN3O5/c1-18(2,3)28-17(27)23-10-13(24)9-14(23)15(25)22-19(4,16(21)26)11-5-7-12(20)8-6-11/h5-8,13-14,24H,9-10H2,1-4H3,(H2,21,26)(H,22,25)/t13-,14+,19+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 456.34 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(2S)-1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 142572828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).