methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate

C16H17Br2NO3 — CID 87714246

IUPACmethyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCN2C(=O)CC[C@@H]2C=C(Br)Br)cc1
InChIInChI=1S/C16H17Br2NO3/c1-22-16(21)12-4-2-11(3-5-12)8-9-19-13(10-14(17)18)6-7-15(19)20/h2-5,10,13H,6-9H2,1H3/t13-/m1/s1
InChIKeyBARZDNPEWZMEDF-CYBMUJFWSA-N
MW431.12 g/mol
LogP3.64
Rot. Bonds5

About methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate

methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate (PubChem CID 87714246) has the molecular formula C16H17Br2NO3 and a molecular weight of 431.12 g/mol. Its IUPAC name is methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate
PubChem CID87714246
Molecular FormulaC16H17Br2NO3
Molecular Weight431.12 g/mol
Exact Mass428.96
IUPAC Namemethyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCN2C(=O)CC[C@@H]2C=C(Br)Br)cc1
InChIInChI=1S/C16H17Br2NO3/c1-22-16(21)12-4-2-11(3-5-12)8-9-19-13(10-14(17)18)6-7-15(19)20/h2-5,10,13H,6-9H2,1H3/t13-/m1/s1
InChIKeyBARZDNPEWZMEDF-CYBMUJFWSA-N
XLogP3.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.12
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 87871382
methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 69247914
methyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 87714134
methyl 4-[2-[(2R)-2-[(E)-3-[1-(4-chlorophenyl)cyclopentyl]-3-oxoprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 69251423
methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 118691740
4-[2-[(2R)-2-(2-bromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 173143097
4-[2-[2-[(E)-5-methoxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 142840942
4-[2-[2-[(Z)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10425961
4-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]benzoic acid
CID 59752145
4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250035
4-[2-[(2R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250097
4-[2-[2-[(E)-oct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 71002459

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate (CID 87714246) is methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate is COC(=O)c1ccc(CCN2C(=O)CC[C@@H]2C=C(Br)Br)cc1.
What is the InChIKey of methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The InChIKey is BARZDNPEWZMEDF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17Br2NO3/c1-22-16(21)12-4-2-11(3-5-12)8-9-19-13(10-14(17)18)6-7-15(19)20/h2-5,10,13H,6-9H2,1H3/t13-/m1/s1.
What are the key properties of methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate?
methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate has a molecular weight of 431.12 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate is sourced from PubChem (CID 87714246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).