1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid

C16H21BrN2O3 — CID 119904685

IUPAC1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N(C)Cc1ccc(Br)cc1)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H21BrN2O3/c1-11(19-8-7-13(10-19)16(21)22)15(20)18(2)9-12-3-5-14(17)6-4-12/h3-6,11,13H,7-10H2,1-2H3,(H,21,22)
InChIKeyLDBPENLJNPULPU-UHFFFAOYSA-N
MW369.26 g/mol
LogP2.20
Rot. Bonds5

About 1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid

1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 119904685) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is 1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID119904685
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)N(C)Cc1ccc(Br)cc1)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H21BrN2O3/c1-11(19-8-7-13(10-19)16(21)22)15(20)18(2)9-12-3-5-14(17)6-4-12/h3-6,11,13H,7-10H2,1-2H3,(H,21,22)
InChIKeyLDBPENLJNPULPU-UHFFFAOYSA-N
XLogP2.20
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-methyl-2-(4-methylpiperidin-1-yl)propanamide
CID 134062840
N-benzyl-2-[3-(hydroxymethyl)piperidin-1-yl]-N-methylpropanamide
CID 110877728
1-[benzyl(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030695
1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032088
1-[4-(4-hydroxyphenyl)butan-2-yl]pyrrolidine-3-carboxylic acid
CID 65066557
N-benzyl-N-methyl-2-(4-phenylpiperazin-1-yl)propanamide
CID 42858943
1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61415270
1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720946
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-benzyl-N-methylpropanamide;hydrochloride
CID 120760688
N-[(3-fluorophenyl)methyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-methylpropanamide
CID 111332559
N-[(4-bromophenyl)methyl]-2-(2,4-dioxo-1,3,9-triazaspiro[4.5]decan-9-yl)-N-methylpropanamide
CID 154863594
1-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 82974099

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid (CID 119904685) is 1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid is CC(C(=O)N(C)Cc1ccc(Br)cc1)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is LDBPENLJNPULPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-11(19-8-7-13(10-19)16(21)22)15(20)18(2)9-12-3-5-14(17)6-4-12/h3-6,11,13H,7-10H2,1-2H3,(H,21,22).
What are the key properties of 1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid?
1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 369.26 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromophenyl)methyl-methylamino]-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119904685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).