1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H14Br2N2O2 — CID 122036635

IUPAC1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESNc1c(Br)cc(Br)cc1CN1CCCC1C(=O)O
InChIInChI=1S/C12H14Br2N2O2/c13-8-4-7(11(15)9(14)5-8)6-16-3-1-2-10(16)12(17)18/h4-5,10H,1-3,6,15H2,(H,17,18)
InChIKeyWCKVTSQIZNKULZ-UHFFFAOYSA-N
MW378.06 g/mol
LogP2.84
Rot. Bonds3

About 1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 122036635) has the molecular formula C12H14Br2N2O2 and a molecular weight of 378.06 g/mol. Its IUPAC name is 1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID122036635
Molecular FormulaC12H14Br2N2O2
Molecular Weight378.06 g/mol
Exact Mass375.94
IUPAC Name1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESNc1c(Br)cc(Br)cc1CN1CCCC1C(=O)O
InChIInChI=1S/C12H14Br2N2O2/c13-8-4-7(11(15)9(14)5-8)6-16-3-1-2-10(16)12(17)18/h4-5,10H,1-3,6,15H2,(H,17,18)
InChIKeyWCKVTSQIZNKULZ-UHFFFAOYSA-N
XLogP2.84
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.06
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 170899024
(2R)-1-[(3,5-dibromo-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038436
(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 119914283
(2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914292
1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]piperidine-2-carboxylic acid;hydrochloride
CID 70271839
(2R)-1-[(2,5-dichlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038253
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
(2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038756
1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3581738
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
(2R)-1-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038447

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 122036635) is 1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid is Nc1c(Br)cc(Br)cc1CN1CCCC1C(=O)O.
What is the InChIKey of 1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WCKVTSQIZNKULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O2/c13-8-4-7(11(15)9(14)5-8)6-16-3-1-2-10(16)12(17)18/h4-5,10H,1-3,6,15H2,(H,17,18).
What are the key properties of 1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 378.06 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122036635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).