[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate

C21H27BrN4O4 — CID 150418876

IUPAC[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate
SMILESCOCC1CC(c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)C(OC(N)=O)C(C)C)C1
InChIInChI=1S/C21H27BrN4O4/c1-12(2)18(30-21(23)28)20(27)26-10-13(11-29-3)8-17(26)19-24-9-16(25-19)14-4-6-15(22)7-5-14/h4-7,9,12-13,17-18H,8,10-11H2,1-3H3,(H2,23,28)(H,24,25)
InChIKeyHHIULXXNZZFZKX-UHFFFAOYSA-N
MW479.38 g/mol
LogP3.50
Rot. Bonds7

About [1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate

[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate (PubChem CID 150418876) has the molecular formula C21H27BrN4O4 and a molecular weight of 479.38 g/mol. Its IUPAC name is [1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate
PubChem CID150418876
Molecular FormulaC21H27BrN4O4
Molecular Weight479.38 g/mol
Exact Mass478.12
IUPAC Name[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate
SMILESCOCC1CC(c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)C(OC(N)=O)C(C)C)C1
InChIInChI=1S/C21H27BrN4O4/c1-12(2)18(30-21(23)28)20(27)26-10-13(11-29-3)8-17(26)19-24-9-16(25-19)14-4-6-15(22)7-5-14/h4-7,9,12-13,17-18H,8,10-11H2,1-3H3,(H2,23,28)(H,24,25)
InChIKeyHHIULXXNZZFZKX-UHFFFAOYSA-N
XLogP3.50
TPSA110.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate?
The IUPAC name of [1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate (CID 150418876) is [1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate.
What is the SMILES notation for [1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate?
The canonical SMILES for [1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate is COCC1CC(c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)C(OC(N)=O)C(C)C)C1.
What is the InChIKey of [1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate?
The InChIKey is HHIULXXNZZFZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O4/c1-12(2)18(30-21(23)28)20(27)26-10-13(11-29-3)8-17(26)19-24-9-16(25-19)14-4-6-15(22)7-5-14/h4-7,9,12-13,17-18H,8,10-11H2,1-3H3,(H2,23,28)(H,24,25).
What are the key properties of [1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate?
[1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate has a molecular weight of 479.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 150418876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).