tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate

C21H29BrFN3O4 — CID 11540350

IUPACtert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate
SMILESCN(C)C(=O)[C@@H](c1ccc(Br)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H29BrFN3O4/c1-21(2,3)30-20(29)24-17(19(28)26-11-10-15(23)12-26)16(18(27)25(4)5)13-6-8-14(22)9-7-13/h6-9,15-17H,10-12H2,1-5H3,(H,24,29)/t15-,16-,17-/m0/s1
InChIKeyGJESOWABZYLGDX-ULQDDVLXSA-N
MW486.38 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 11540350) has the molecular formula C21H29BrFN3O4 and a molecular weight of 486.38 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate
PubChem CID11540350
Molecular FormulaC21H29BrFN3O4
Molecular Weight486.38 g/mol
Exact Mass485.13
IUPAC Nametert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate
SMILESCN(C)C(=O)[C@@H](c1ccc(Br)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H29BrFN3O4/c1-21(2,3)30-20(29)24-17(19(28)26-11-10-15(23)12-26)16(18(27)25(4)5)13-6-8-14(22)9-7-13/h6-9,15-17H,10-12H2,1-5H3,(H,24,29)/t15-,16-,17-/m0/s1
InChIKeyGJESOWABZYLGDX-ULQDDVLXSA-N
XLogP3.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate (CID 11540350) is tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate is CN(C)C(=O)[C@@H](c1ccc(Br)cc1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is GJESOWABZYLGDX-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H29BrFN3O4/c1-21(2,3)30-20(29)24-17(19(28)26-11-10-15(23)12-26)16(18(27)25(4)5)13-6-8-14(22)9-7-13/h6-9,15-17H,10-12H2,1-5H3,(H,24,29)/t15-,16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 486.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-(4-bromophenyl)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 11540350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).