(1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate

C13H15BrN2O3 — CID 71987943

IUPAC(1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate
SMILESNC(=O)N1CCCC1COC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O3/c14-10-4-1-3-9(7-10)12(17)19-8-11-5-2-6-16(11)13(15)18/h1,3-4,7,11H,2,5-6,8H2,(H2,15,18)
InChIKeyXYKLCVSSTZNLGV-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.15
Rot. Bonds3

About (1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate

(1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate (PubChem CID 71987943) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is (1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate.

Molecular Properties

Compound Name(1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate
PubChem CID71987943
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name(1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate
SMILESNC(=O)N1CCCC1COC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H15BrN2O3/c14-10-4-1-3-9(7-10)12(17)19-8-11-5-2-6-16(11)13(15)18/h1,3-4,7,11H,2,5-6,8H2,(H2,15,18)
InChIKeyXYKLCVSSTZNLGV-UHFFFAOYSA-N
XLogP2.15
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
[(2R)-1-carbamoylpyrrolidin-2-yl]methyl 5-ethylfuran-2-carboxylate
CID 96502541
(3-bromophenyl)-[2-[[4-[(2-methylpropan-2-yl)oxy]phenoxy]methyl]pyrrolidin-1-yl]methanone
CID 118210863
(1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate
CID 86801458
[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate
CID 10621651
[(2R)-1-carbamoylpyrrolidin-2-yl]methyl 6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate
CID 99564791
[(2S)-1-carbamoylpyrrolidin-2-yl]methyl 6,7,8,9-tetrahydro-5H-carbazole-1-carboxylate
CID 99564790
[(2R)-1-carbamoylpyrrolidin-2-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 99812799
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-bromobenzamide
CID 119631869
[2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate
CID 23990780
(3-bromophenyl)-[2-(2-chloroethyl)piperidin-1-yl]methanone
CID 63393628
1-(3-bromophenyl)-2-(2-ethylpyrrolidin-1-yl)ethanone
CID 54886122

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate?
The IUPAC name of (1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate (CID 71987943) is (1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate.
What is the SMILES notation for (1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate?
The canonical SMILES for (1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate is NC(=O)N1CCCC1COC(=O)c1cccc(Br)c1.
What is the InChIKey of (1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate?
The InChIKey is XYKLCVSSTZNLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-10-4-1-3-9(7-10)12(17)19-8-11-5-2-6-16(11)13(15)18/h1,3-4,7,11H,2,5-6,8H2,(H2,15,18).
What are the key properties of (1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate?
(1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate has a molecular weight of 327.18 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate is sourced from PubChem (CID 71987943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).