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

C19H26BrN3O4 — CID 59610631

IUPACtert-butyl (2S)-2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC(C)(C(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C19H26BrN3O4/c1-18(2,3)27-17(26)23-11-5-6-14(23)15(24)22-19(4,16(21)25)12-7-9-13(20)10-8-12/h7-10,14H,5-6,11H2,1-4H3,(H2,21,25)(H,22,24)/t14-,19?/m0/s1
InChIKeyJYWORNSQIYUPJY-KTQQKIMGSA-N
MW440.34 g/mol
LogP2.67
Rot. Bonds4

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

tert-butyl (2S)-2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59610631) has the molecular formula C19H26BrN3O4 and a molecular weight of 440.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID59610631
Molecular FormulaC19H26BrN3O4
Molecular Weight440.34 g/mol
Exact Mass439.11
IUPAC Nametert-butyl (2S)-2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC(C)(C(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C19H26BrN3O4/c1-18(2,3)27-17(26)23-11-5-6-14(23)15(24)22-19(4,16(21)25)12-7-9-13(20)10-8-12/h7-10,14H,5-6,11H2,1-4H3,(H2,21,25)(H,22,24)/t14-,19?/m0/s1
InChIKeyJYWORNSQIYUPJY-KTQQKIMGSA-N
XLogP2.67
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 59610631) is tert-butyl (2S)-2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC(C)(C(N)=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is JYWORNSQIYUPJY-KTQQKIMGSA-N. The full InChI is InChI=1S/C19H26BrN3O4/c1-18(2,3)27-17(26)23-11-5-6-14(23)15(24)22-19(4,16(21)25)12-7-9-13(20)10-8-12/h7-10,14H,5-6,11H2,1-4H3,(H2,21,25)(H,22,24)/t14-,19?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 440.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[1-amino-2-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59610631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).