butyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate

C22H25BrFNO3 — CID 134498576

IUPACbutyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(c2ccc(Br)cc2)C(CO)(c2ccc(F)cc2)C1
InChIInChI=1S/C22H25BrFNO3/c1-2-3-12-28-21(27)25-13-20(16-4-8-18(23)9-5-16)22(14-25,15-26)17-6-10-19(24)11-7-17/h4-11,20,26H,2-3,12-15H2,1H3
InChIKeyPXNISABECHPTCA-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.85
Rot. Bonds6

About butyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate

butyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 134498576) has the molecular formula C22H25BrFNO3 and a molecular weight of 450.35 g/mol. Its IUPAC name is butyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID134498576
Molecular FormulaC22H25BrFNO3
Molecular Weight450.35 g/mol
Exact Mass449.10
IUPAC Namebutyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(c2ccc(Br)cc2)C(CO)(c2ccc(F)cc2)C1
InChIInChI=1S/C22H25BrFNO3/c1-2-3-12-28-21(27)25-13-20(16-4-8-18(23)9-5-16)22(14-25,15-26)17-6-10-19(24)11-7-17/h4-11,20,26H,2-3,12-15H2,1H3
InChIKeyPXNISABECHPTCA-UHFFFAOYSA-N
XLogP4.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 118310148
butyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 151208440
butyl 1-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 112725171
butyl 1-(4-bromophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 142720703
1-bromo-4-fluorobenzene;pentanoic acid
CID 175420474
butyl 3-(5-fluoro-3-methylindol-1-yl)azetidine-1-carboxylate
CID 175895806
butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate
CID 175821618
butyl 3-phenylpiperazine-1-carboxylate
CID 82246377
butyl 3-carboxyoxyazetidine-1-carboxylate
CID 91094866
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl 3-aminoazetidine-1-carboxylate
CID 68600726

Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of butyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 134498576) is butyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for butyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate is CCCCOC(=O)N1CC(c2ccc(Br)cc2)C(CO)(c2ccc(F)cc2)C1.
What is the InChIKey of butyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is PXNISABECHPTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFNO3/c1-2-3-12-28-21(27)25-13-20(16-4-8-18(23)9-5-16)22(14-25,15-26)17-6-10-19(24)11-7-17/h4-11,20,26H,2-3,12-15H2,1H3.
What are the key properties of butyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
butyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 450.35 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-bromophenyl)-3-(4-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134498576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).