tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate

C19H21BrF2N2O2 — CID 58490465

IUPACtert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H21BrF2N2O2/c1-18(2,3)26-17(25)24-11-19(21,22)9-16(24)15-8-13(10-23-15)12-4-6-14(20)7-5-12/h4-7,10,16H,8-9,11H2,1-3H3/t16-/m0/s1
InChIKeyYEDNVWKAXVFFHB-INIZCTEOSA-N
MW427.29 g/mol
LogP5.28
Rot. Bonds2

About tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 58490465) has the molecular formula C19H21BrF2N2O2 and a molecular weight of 427.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID58490465
Molecular FormulaC19H21BrF2N2O2
Molecular Weight427.29 g/mol
Exact Mass426.08
IUPAC Nametert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H21BrF2N2O2/c1-18(2,3)26-17(25)24-11-19(21,22)9-16(24)15-8-13(10-23-15)12-4-6-14(20)7-5-12/h4-7,10,16H,8-9,11H2,1-3H3/t16-/m0/s1
InChIKeyYEDNVWKAXVFFHB-INIZCTEOSA-N
XLogP5.28
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-[(4-bromophenyl)methyl]pyrrolidine-1-carboxylate
CID 165935229
tert-butyl 2-[(Z)-2-(4-bromophenyl)-1-fluoroethenyl]pyrrolidine-1-carboxylate
CID 177852533
tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490570
Tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate
CID 156742743
tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane
CID 157246755
tert-butyl (2S,5S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 161533271
tert-butyl (3E)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-4-methylpyrrolidine-1-carboxylate
CID 166107547
Tert-butyl 3-[(4-bromophenyl)methyl]-3-fluoropyrrolidine-1-carboxylate
CID 169239115
Tert-butyl 3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate
CID 169239133
tert-butyl (3S)-3-[(4-bromophenyl)-difluoromethyl]pyrrolidine-1-carboxylate
CID 170189708
tert-butyl (3S)-3-[(4-bromophenyl)methyl]-3-fluoropyrrolidine-1-carboxylate
CID 170189725
Tert-butyl 2-(4-bromo-3-fluorophenyl)-4-(difluoromethylidene)pyrrolidine-1-carboxylate
CID 170717585

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate (CID 58490465) is tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is YEDNVWKAXVFFHB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21BrF2N2O2/c1-18(2,3)26-17(25)24-11-19(21,22)9-16(24)15-8-13(10-23-15)12-4-6-14(20)7-5-12/h4-7,10,16H,8-9,11H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 427.29 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 58490465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).