methyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate

C14H16BrNO3 — CID 122139680

IUPACmethyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)c2ccc(Br)cc2)C[C@H]1C
InChIInChI=1S/C14H16BrNO3/c1-9-7-16(8-12(9)14(18)19-2)13(17)10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3/t9-,12-/m1/s1
InChIKeyQNVINPIQZLIDKB-BXKDBHETSA-N
MW326.19 g/mol
LogP2.33
Rot. Bonds2

About methyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate

methyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 122139680) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is methyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate
PubChem CID122139680
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Namemethyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)c2ccc(Br)cc2)C[C@H]1C
InChIInChI=1S/C14H16BrNO3/c1-9-7-16(8-12(9)14(18)19-2)13(17)10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3/t9-,12-/m1/s1
InChIKeyQNVINPIQZLIDKB-BXKDBHETSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(4-amino-3-hydroxybenzoyl)-4-methylpyrrolidine-3-carboxylate
CID 107075695
methyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate
CID 107519170
methyl 1-(3-amino-5-methoxybenzoyl)-4-methylpyrrolidine-3-carboxylate
CID 81094450
methyl 1-(5-fluoropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylate
CID 115694818
methyl 1-(3-chloro-2-methylbenzoyl)-4-methylpyrrolidine-3-carboxylate
CID 107098503
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952873
(4-bromophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901069
methyl 1-(2,3-difluoropyridine-4-carbonyl)-4-methylpyrrolidine-3-carboxylate
CID 105381419
methyl 1-but-2-ynoyl-4-methylpyrrolidine-3-carboxylate
CID 107991040
[(3R,4R)-1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-(4-methoxyphenyl)methanone
CID 11416561
[(3S,4S)-1-(4-fluorobenzoyl)-4-methylpyrrolidin-3-yl]-(4-methoxyphenyl)methanone
CID 69458522
methyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate
CID 99794318

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate (CID 122139680) is methyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C(=O)c2ccc(Br)cc2)C[C@H]1C.
What is the InChIKey of methyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is QNVINPIQZLIDKB-BXKDBHETSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9-7-16(8-12(9)14(18)19-2)13(17)10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3/t9-,12-/m1/s1.
What are the key properties of methyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate?
methyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 326.19 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 122139680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).