methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate

C14H16BrNO3 — CID 165395770

IUPACmethyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(C)=O)CC1c1cccc(Br)c1
InChIInChI=1S/C14H16BrNO3/c1-9(17)16-7-12(13(8-16)14(18)19-2)10-4-3-5-11(15)6-10/h3-6,12-13H,7-8H2,1-2H3
InChIKeyTTYZGCARLISTKI-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.18
Rot. Bonds2

About methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate

methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate (PubChem CID 165395770) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate
PubChem CID165395770
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Namemethyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(C)=O)CC1c1cccc(Br)c1
InChIInChI=1S/C14H16BrNO3/c1-9(17)16-7-12(13(8-16)14(18)19-2)10-4-3-5-11(15)6-10/h3-6,12-13H,7-8H2,1-2H3
InChIKeyTTYZGCARLISTKI-UHFFFAOYSA-N
XLogP2.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromophenyl)pyrrolidine-1,3-dicarboxylic acid
CID 66655297
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate
CID 47087641
methyl 4-(3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate
CID 102568183
methyl (1R,2R,3S,5S)-3-(3-bromophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11724666
trans-(1R,2R)-2-(3-bromophenyl)-N-methoxycyclopropane-1-carboxamide
CID 94813050
methyl (2R,5S)-5-(3-bromophenyl)pyrrolidine-2-carboxylate
CID 166640242
ethane;1-[(3S,4R)-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-phenylpyrrolidin-1-yl]ethanone
CID 91073447
methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 134162390
methyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate
CID 133058856
1-[4-[[3-(3-bromophenyl)cyclobutyl]amino]piperidin-1-yl]ethanone
CID 43746005
ethyl 1-acetyl-4-(4-aminophenyl)pyrrolidine-3-carboxylate
CID 54057222

Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate (CID 165395770) is methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate is COC(=O)C1CN(C(C)=O)CC1c1cccc(Br)c1.
What is the InChIKey of methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate?
The InChIKey is TTYZGCARLISTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9(17)16-7-12(13(8-16)14(18)19-2)10-4-3-5-11(15)6-10/h3-6,12-13H,7-8H2,1-2H3.
What are the key properties of methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate?
methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate has a molecular weight of 326.19 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-4-(3-bromophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 165395770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).