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

C20H25BrN2O2 — CID 157057819

IUPACtert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](C2=NC=C(c3ccc(Br)cc3)C2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H25BrN2O2/c1-13-9-18(23(12-13)19(24)25-20(2,3)4)17-10-15(11-22-17)14-5-7-16(21)8-6-14/h5-8,11,13,18H,9-10,12H2,1-4H3/t13-,18-/m0/s1
InChIKeyKZKCBMLTCCGPTG-UGSOOPFHSA-N
MW405.34 g/mol
LogP5.28
Rot. Bonds2

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

tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carboxylate (PubChem CID 157057819) has the molecular formula C20H25BrN2O2 and a molecular weight of 405.34 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carboxylate
PubChem CID157057819
Molecular FormulaC20H25BrN2O2
Molecular Weight405.34 g/mol
Exact Mass404.11
IUPAC Nametert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](C2=NC=C(c3ccc(Br)cc3)C2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H25BrN2O2/c1-13-9-18(23(12-13)19(24)25-20(2,3)4)17-10-15(11-22-17)14-5-7-16(21)8-6-14/h5-8,11,13,18H,9-10,12H2,1-4H3/t13-,18-/m0/s1
InChIKeyKZKCBMLTCCGPTG-UGSOOPFHSA-N
XLogP5.28
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.34
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-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
CID 58490465
tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490570
Tert-butyl 3-(4-bromophenyl)-4-fluoropyrrolidine-1-carboxylate
CID 132006634
Tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-methoxyiminopyrrolidine-1-carboxylate
CID 156742743
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carboxylate (CID 157057819) is tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carboxylate is C[C@H]1C[C@@H](C2=NC=C(c3ccc(Br)cc3)C2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is KZKCBMLTCCGPTG-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H25BrN2O2/c1-13-9-18(23(12-13)19(24)25-20(2,3)4)17-10-15(11-22-17)14-5-7-16(21)8-6-14/h5-8,11,13,18H,9-10,12H2,1-4H3/t13-,18-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 405.34 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,4S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 157057819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).