ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate

C15H18BrNO3 — CID 103913410

IUPACethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1cccc(C)c1Br
InChIInChI=1S/C15H18BrNO3/c1-3-20-15(19)12-8-5-9-17(12)14(18)11-7-4-6-10(2)13(11)16/h4,6-7,12H,3,5,8-9H2,1-2H3
InChIKeyNBULNSFKFFRAKD-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.93
Rot. Bonds3

About ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate

ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate (PubChem CID 103913410) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate
PubChem CID103913410
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Nameethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1cccc(C)c1Br
InChIInChI=1S/C15H18BrNO3/c1-3-20-15(19)12-8-5-9-17(12)14(18)11-7-4-6-10(2)13(11)16/h4,6-7,12H,3,5,8-9H2,1-2H3
InChIKeyNBULNSFKFFRAKD-UHFFFAOYSA-N
XLogP2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
ethyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80997011
ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 126624209
ethyl (2S)-1-(3-chloro-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 102353546
(2-bromo-3-methylphenyl)-(2-ethylazepan-1-yl)methanone
CID 107982609
ethyl 1-(2-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 21255125
ethyl 1-(2,6-dichloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 106993639
ethyl 1-(5-amino-2-methylbenzoyl)piperidine-2-carboxylate
CID 61290033
ethyl 1-(1,5-dimethylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 55006109
propyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711961
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
1-(2-bromo-3-methylbenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103274766

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate (CID 103913410) is ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)c1cccc(C)c1Br.
What is the InChIKey of ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is NBULNSFKFFRAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-3-20-15(19)12-8-5-9-17(12)14(18)11-7-4-6-10(2)13(11)16/h4,6-7,12H,3,5,8-9H2,1-2H3.
What are the key properties of ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate?
ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 340.22 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 103913410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).