tert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate

C20H30BrNO5 — CID 162462589

IUPACtert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate
SMILESCCO[C@@H](O)C[C@@](O)(c1ccc(Br)cc1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30BrNO5/c1-5-26-17(23)13-20(25,14-8-10-15(21)11-9-14)16-7-6-12-22(16)18(24)27-19(2,3)4/h8-11,16-17,23,25H,5-7,12-13H2,1-4H3/t16-,17+,20+/m0/s1
InChIKeyLWLSNHVKVUANCQ-SQGPQFPESA-N
MW444.37 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate (PubChem CID 162462589) has the molecular formula C20H30BrNO5 and a molecular weight of 444.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate
PubChem CID162462589
Molecular FormulaC20H30BrNO5
Molecular Weight444.37 g/mol
Exact Mass443.13
IUPAC Nametert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate
SMILESCCO[C@@H](O)C[C@@](O)(c1ccc(Br)cc1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30BrNO5/c1-5-26-17(23)13-20(25,14-8-10-15(21)11-9-14)16-7-6-12-22(16)18(24)27-19(2,3)4/h8-11,16-17,23,25H,5-7,12-13H2,1-4H3/t16-,17+,20+/m0/s1
InChIKeyLWLSNHVKVUANCQ-SQGPQFPESA-N
XLogP3.78
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate (CID 162462589) is tert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate is CCO[C@@H](O)C[C@@](O)(c1ccc(Br)cc1)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate?
The InChIKey is LWLSNHVKVUANCQ-SQGPQFPESA-N. The full InChI is InChI=1S/C20H30BrNO5/c1-5-26-17(23)13-20(25,14-8-10-15(21)11-9-14)16-7-6-12-22(16)18(24)27-19(2,3)4/h8-11,16-17,23,25H,5-7,12-13H2,1-4H3/t16-,17+,20+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate has a molecular weight of 444.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R,3R)-1-(4-bromophenyl)-3-ethoxy-1,3-dihydroxypropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162462589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).