tert-butyl (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate

C22H29BrN2O2 — CID 123242722

IUPACtert-butyl (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate
SMILESCCC1CCC(c2ccc(Br)cc2)=N/C1=C1/CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29BrN2O2/c1-5-15-10-13-18(16-8-11-17(23)12-9-16)24-20(15)19-7-6-14-25(19)21(26)27-22(2,3)4/h8-9,11-12,15H,5-7,10,13-14H2,1-4H3/b20-19-
InChIKeyXOJYAFJMBHQKIE-VXPUYCOJSA-N
MW433.39 g/mol
LogP6.30
Rot. Bonds2

About tert-butyl (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate

tert-butyl (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate (PubChem CID 123242722) has the molecular formula C22H29BrN2O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is tert-butyl (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate
PubChem CID123242722
Molecular FormulaC22H29BrN2O2
Molecular Weight433.39 g/mol
Exact Mass432.14
IUPAC Nametert-butyl (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate
SMILESCCC1CCC(c2ccc(Br)cc2)=N/C1=C1/CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29BrN2O2/c1-5-15-10-13-18(16-8-11-17(23)12-9-16)24-20(15)19-7-6-14-25(19)21(26)27-22(2,3)4/h8-9,11-12,15H,5-7,10,13-14H2,1-4H3/b20-19-
InChIKeyXOJYAFJMBHQKIE-VXPUYCOJSA-N
XLogP6.30
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 56.30
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 (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
(Z)-tert-butyl 4-((5-bromo-2-fluorophenyl)(hydroxyimino)methyl)piperidine-1-carboxylate
CID 118865546
tert-butyl 4-[(Z)-C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate
CID 118865547
tert-butyl 4-[C-(5-bromo-2-fluorophenyl)-N-hydroxycarbonimidoyl]piperidine-1-carboxylate
CID 154226672
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 (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate (CID 123242722) is tert-butyl (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate is CCC1CCC(c2ccc(Br)cc2)=N/C1=C1/CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate?
The InChIKey is XOJYAFJMBHQKIE-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H29BrN2O2/c1-5-15-10-13-18(16-8-11-17(23)12-9-16)24-20(15)19-7-6-14-25(19)21(26)27-22(2,3)4/h8-9,11-12,15H,5-7,10,13-14H2,1-4H3/b20-19-.
What are the key properties of tert-butyl (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate?
tert-butyl (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate has a molecular weight of 433.39 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-[6-(4-bromophenyl)-3-ethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123242722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).