methyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate

C12H13BrN2O3 — CID 97124059

IUPACmethyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate
SMILESCOC(=O)c1cc(N[C@H]2CCNC2=O)ccc1Br
InChIInChI=1S/C12H13BrN2O3/c1-18-12(17)8-6-7(2-3-9(8)13)15-10-4-5-14-11(10)16/h2-3,6,10,15H,4-5H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyXSQHHJSLZPKIKU-JTQLQIEISA-N
MW313.15 g/mol
LogP1.54
Rot. Bonds3

About methyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate

methyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate (PubChem CID 97124059) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is methyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate
PubChem CID97124059
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Namemethyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate
SMILESCOC(=O)c1cc(N[C@H]2CCNC2=O)ccc1Br
InChIInChI=1S/C12H13BrN2O3/c1-18-12(17)8-6-7(2-3-9(8)13)15-10-4-5-14-11(10)16/h2-3,6,10,15H,4-5H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyXSQHHJSLZPKIKU-JTQLQIEISA-N
XLogP1.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-amino-5-[(2-oxopiperidin-3-yl)amino]benzoate
CID 62092277
methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate
CID 118788746
3-(4-fluoro-3-methoxyanilino)pyrrolidin-2-one
CID 126782179
methyl 2-bromo-5-hydrazinylbenzoate
CID 130053361
3-(4-chloro-3-fluoroanilino)pyrrolidin-2-one
CID 126782155
3-[3-(difluoromethoxy)-4-methylanilino]pyrrolidin-2-one
CID 139010401
methyl 2-amino-5-(cyclopropylamino)benzoate
CID 61311715
N-[2-methoxy-5-[[(3S)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 37305986
methyl 2-bromo-5-methylbenzoate
CID 15110996
4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 62093476
N-[2-methyl-4-[[(3R)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 25344003
methyl 2-bromo-5-[[4-(cyclopropylamino)-5-methylpyrimidin-2-yl]amino]benzoate
CID 155463506

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate?
The IUPAC name of methyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate (CID 97124059) is methyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate?
The canonical SMILES for methyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate is COC(=O)c1cc(N[C@H]2CCNC2=O)ccc1Br.
What is the InChIKey of methyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate?
The InChIKey is XSQHHJSLZPKIKU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-18-12(17)8-6-7(2-3-9(8)13)15-10-4-5-14-11(10)16/h2-3,6,10,15H,4-5H2,1H3,(H,14,16)/t10-/m0/s1.
What are the key properties of methyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate?
methyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate has a molecular weight of 313.15 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[[(3S)-2-oxopyrrolidin-3-yl]amino]benzoate is sourced from PubChem (CID 97124059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).