methyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate

C13H14BrFN2O3 — CID 96565875

IUPACmethyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](NC(=O)c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C13H14BrFN2O3/c1-20-13(19)17-5-4-9(7-17)16-12(18)8-2-3-11(15)10(14)6-8/h2-3,6,9H,4-5,7H2,1H3,(H,16,18)/t9-/m1/s1
InChIKeyIDATZDRSSPEWAD-SECBINFHSA-N
MW345.17 g/mol
LogP2.16
Rot. Bonds2

About methyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate

methyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 96565875) has the molecular formula C13H14BrFN2O3 and a molecular weight of 345.17 g/mol. Its IUPAC name is methyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
PubChem CID96565875
Molecular FormulaC13H14BrFN2O3
Molecular Weight345.17 g/mol
Exact Mass344.02
IUPAC Namemethyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](NC(=O)c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C13H14BrFN2O3/c1-20-13(19)17-5-4-9(7-17)16-12(18)8-2-3-11(15)10(14)6-8/h2-3,6,9H,4-5,7H2,1H3,(H,16,18)/t9-/m1/s1
InChIKeyIDATZDRSSPEWAD-SECBINFHSA-N
XLogP2.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-acetylpiperidin-4-yl)-3-bromo-4-fluorobenzamide
CID 103706469
3-bromo-4-fluoro-N-(1-methylpiperidin-3-yl)benzamide
CID 103707349
methyl 4-[(3-bromobenzoyl)amino]piperidine-1-carboxylate
CID 47392498
3-bromo-4-fluoro-N-[(3R)-piperidin-3-yl]benzamide
CID 99849634
methyl (3S)-3-[[4-(tetrazol-1-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 95777987
(3-bromo-4-fluorophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103706547
3-bromo-4-fluoro-N-[4-(trifluoromethyl)cyclohexyl]benzamide
CID 103706617
N-(azepan-3-yl)-3-bromo-4-fluorobenzamide
CID 114020396
N-(1-acetylpyrrolidin-3-yl)-4-fluorobenzamide
CID 110871339
N-(1-acetylpiperidin-4-yl)-3-bromo-4-chlorobenzamide
CID 103841550
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823
4-bromo-3-fluoro-N-(1-methylpiperidin-3-yl)benzamide
CID 47422175

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate (CID 96565875) is methyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@@H](NC(=O)c2ccc(F)c(Br)c2)C1.
What is the InChIKey of methyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is IDATZDRSSPEWAD-SECBINFHSA-N. The full InChI is InChI=1S/C13H14BrFN2O3/c1-20-13(19)17-5-4-9(7-17)16-12(18)8-2-3-11(15)10(14)6-8/h2-3,6,9H,4-5,7H2,1H3,(H,16,18)/t9-/m1/s1.
What are the key properties of methyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate?
methyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 345.17 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(3-bromo-4-fluorobenzoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 96565875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).