1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid

C14H17BrN2O4 — CID 114382098

IUPAC1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN2O4/c1-2-14(13(18)19)6-3-7-16(14)9-10-4-5-11(15)8-12(10)17(20)21/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19)
InChIKeyJJMLHENVFZGTQP-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.19
Rot. Bonds5

About 1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 114382098) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID114382098
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN2O4/c1-2-14(13(18)19)6-3-7-16(14)9-10-4-5-11(15)8-12(10)17(20)21/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19)
InChIKeyJJMLHENVFZGTQP-UHFFFAOYSA-N
XLogP3.19
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromo-4-chlorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83079591
1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 106889586
1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83075739
1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114382153
2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 114382038
1-[(3-bromo-4-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080284
1-[(4-bromo-2-nitrophenyl)methyl]piperidin-4-one
CID 114381606
1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83079736
1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 114489125
1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83075489
1-[[4-(dimethylamino)phenyl]methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83080124
1-[(4-bromo-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
CID 114382220

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 114382098) is 1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1Cc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is JJMLHENVFZGTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-2-14(13(18)19)6-3-7-16(14)9-10-4-5-11(15)8-12(10)17(20)21/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19).
What are the key properties of 1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 357.20 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-nitrophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114382098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).