tert-butyl (3S,4S)-3-(4-bromophenyl)-3-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-2-oxopyrrolidine-1-carboxylate

C23H28BrNO3 — CID 134506958

IUPACtert-butyl (3S,4S)-3-(4-bromophenyl)-3-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C2(C)C=CC=CC2)[C@@](C)(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C23H28BrNO3/c1-21(2,3)28-20(27)25-15-18(22(4)13-7-6-8-14-22)23(5,19(25)26)16-9-11-17(24)12-10-16/h6-13,18H,14-15H2,1-5H3/t18-,22?,23+/m0/s1
InChIKeyVNHCCPHXZNCJAU-WUVXKSLISA-N
MW446.39 g/mol
LogP5.62
Rot. Bonds2

About tert-butyl (3S,4S)-3-(4-bromophenyl)-3-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-2-oxopyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-(4-bromophenyl)-3-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 134506958) has the molecular formula C23H28BrNO3 and a molecular weight of 446.39 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(4-bromophenyl)-3-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(4-bromophenyl)-3-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-2-oxopyrrolidine-1-carboxylate
PubChem CID134506958
Molecular FormulaC23H28BrNO3
Molecular Weight446.39 g/mol
Exact Mass445.13
IUPAC Nametert-butyl (3S,4S)-3-(4-bromophenyl)-3-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C2(C)C=CC=CC2)[C@@](C)(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C23H28BrNO3/c1-21(2,3)28-20(27)25-15-18(22(4)13-7-6-8-14-22)23(5,19(25)26)16-9-11-17(24)12-10-16/h6-13,18H,14-15H2,1-5H3/t18-,22?,23+/m0/s1
InChIKeyVNHCCPHXZNCJAU-WUVXKSLISA-N
XLogP5.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-(4-bromophenyl)-3-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(4-bromophenyl)-3-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-2-oxopyrrolidine-1-carboxylate (CID 134506958) is tert-butyl (3S,4S)-3-(4-bromophenyl)-3-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(4-bromophenyl)-3-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(4-bromophenyl)-3-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C2(C)C=CC=CC2)[C@@](C)(c2ccc(Br)cc2)C1=O.
What is the InChIKey of tert-butyl (3S,4S)-3-(4-bromophenyl)-3-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is VNHCCPHXZNCJAU-WUVXKSLISA-N. The full InChI is InChI=1S/C23H28BrNO3/c1-21(2,3)28-20(27)25-15-18(22(4)13-7-6-8-14-22)23(5,19(25)26)16-9-11-17(24)12-10-16/h6-13,18H,14-15H2,1-5H3/t18-,22?,23+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-(4-bromophenyl)-3-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-(4-bromophenyl)-3-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 446.39 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(4-bromophenyl)-3-methyl-4-(1-methylcyclohexa-2,4-dien-1-yl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 134506958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).