methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate

C13H15BrN2O3 — CID 110754602

IUPACmethyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1C(=O)Nc1ccccc1Br
InChIInChI=1S/C13H15BrN2O3/c1-19-13(18)16-8-4-7-11(16)12(17)15-10-6-3-2-5-9(10)14/h2-3,5-6,11H,4,7-8H2,1H3,(H,15,17)
InChIKeyZMILUDFXNGDMBZ-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.62
Rot. Bonds2

About methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate

methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 110754602) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID110754602
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Namemethyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1C(=O)Nc1ccccc1Br
InChIInChI=1S/C13H15BrN2O3/c1-19-13(18)16-8-4-7-11(16)12(17)15-10-6-3-2-5-9(10)14/h2-3,5-6,11H,4,7-8H2,1H3,(H,15,17)
InChIKeyZMILUDFXNGDMBZ-UHFFFAOYSA-N
XLogP2.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 110754577
phenyl (2R)-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 800862
phenyl (2S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126003503
methyl 1-[2-(2-bromoanilino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62025955
methyl 2-[(4-acetylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754583
methyl 2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754545
methyl 2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 115606581
methyl 2-[(2-methyl-6-propan-2-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754548
9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59454334
2-methylpropyl (2S)-2-[(2-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126009168
1-(2-methylbenzoyl)-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 46744827
tert-butyl (2S)-2-[[2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 102192631

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 110754602) is methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate is COC(=O)N1CCCC1C(=O)Nc1ccccc1Br.
What is the InChIKey of methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ZMILUDFXNGDMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-19-13(18)16-8-4-7-11(16)12(17)15-10-6-3-2-5-9(10)14/h2-3,5-6,11H,4,7-8H2,1H3,(H,15,17).
What are the key properties of methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate?
methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 327.18 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromophenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 110754602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).