tert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate

C19H27BrFNO2 — CID 58294253

IUPACtert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(CC[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C19H27BrFNO2/c1-13(14-6-8-15(20)9-7-14)5-10-17-11-16(21)12-22(17)18(23)24-19(2,3)4/h6-9,13,16-17H,5,10-12H2,1-4H3/t13?,16-,17-/m1/s1
InChIKeyHCFAGVZGPAARRQ-SYFTWWQRSA-N
MW400.33 g/mol
LogP5.68
Rot. Bonds4

About tert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 58294253) has the molecular formula C19H27BrFNO2 and a molecular weight of 400.33 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID58294253
Molecular FormulaC19H27BrFNO2
Molecular Weight400.33 g/mol
Exact Mass399.12
IUPAC Nametert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(CC[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C19H27BrFNO2/c1-13(14-6-8-15(20)9-7-14)5-10-17-11-16(21)12-22(17)18(23)24-19(2,3)4/h6-9,13,16-17H,5,10-12H2,1-4H3/t13?,16-,17-/m1/s1
InChIKeyHCFAGVZGPAARRQ-SYFTWWQRSA-N
XLogP5.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-Boc-4-(4-bromophenyl)piperidine
CID 27281782
US11078186, Example 4
CID 134498594
US11078186, Example 1
CID 134498612
tert-Butyl 4-(3-bromophenyl)piperidine-1-carboxylate
CID 40425223
Tert-butyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate
CID 118115382
Tert-butyl 4-(4-bromo-2-fluorophenyl)piperidine-1-carboxylate
CID 156636338
Tert-butyl 3-[(4-bromophenyl)methyl]pyrrolidine-1-carboxylate
CID 165935229
Allyl-[1-(4-bromo-phenyl)-but-3-enyl]-carbamic acid tert-butyl ester
CID 59300355
tert-butyl (2S)-2-[(1R)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate
CID 134849352
tert-butyl (2S)-2-[(1S)-1,2-difluoro-2,2-diphenylethyl]pyrrolidine-1-carboxylate
CID 135029423
tert-butyl (4Z)-4-[(4-bromophenyl)-chloromethylidene]-3-methyl-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 164676710
tert-butyl (2S)-2-[(Z)-2-fluoro-5-phenylpent-1-enyl]pyrrolidine-1-carboxylate
CID 177852396

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate (CID 58294253) is tert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate is CC(CC[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is HCFAGVZGPAARRQ-SYFTWWQRSA-N. The full InChI is InChI=1S/C19H27BrFNO2/c1-13(14-6-8-15(20)9-7-14)5-10-17-11-16(21)12-22(17)18(23)24-19(2,3)4/h6-9,13,16-17H,5,10-12H2,1-4H3/t13?,16-,17-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 400.33 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[3-(4-bromophenyl)butyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 58294253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).