(2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid

C13H16Br2N2O4S — CID 137460978

IUPAC(2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](NS(=O)(=O)CBr)[C@@H]1Cc1cccc(Br)c1
InChIInChI=1S/C13H16Br2N2O4S/c14-8-22(20,21)16-11-4-5-17(13(18)19)12(11)7-9-2-1-3-10(15)6-9/h1-3,6,11-12,16H,4-5,7-8H2,(H,18,19)/t11-,12-/m0/s1
InChIKeyOFCRMNQKLVEDHH-RYUDHWBXSA-N
MW456.16 g/mol
LogP2.38
Rot. Bonds5

About (2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid

(2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 137460978) has the molecular formula C13H16Br2N2O4S and a molecular weight of 456.16 g/mol. Its IUPAC name is (2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID137460978
Molecular FormulaC13H16Br2N2O4S
Molecular Weight456.16 g/mol
Exact Mass453.92
IUPAC Name(2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](NS(=O)(=O)CBr)[C@@H]1Cc1cccc(Br)c1
InChIInChI=1S/C13H16Br2N2O4S/c14-8-22(20,21)16-11-4-5-17(13(18)19)12(11)7-9-2-1-3-10(15)6-9/h1-3,6,11-12,16H,4-5,7-8H2,(H,18,19)/t11-,12-/m0/s1
InChIKeyOFCRMNQKLVEDHH-RYUDHWBXSA-N
XLogP2.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.16
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461183
N-[2-[(3-bromophenyl)methyl]-1-(3-ethenylazetidine-1-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 169083887
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-propanoylpyrrolidin-3-yl]methanesulfonamide
CID 137461172
N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide
CID 137469770
tert-butyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461347
N-[1-(2-methylbutanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461609
N-[(2S,3S)-1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460945
tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 153382023
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843
1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781965
3-amino-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 154960242
N-[(2R,3R)-2-[[3-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 175628956

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid (CID 137460978) is (2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@H](NS(=O)(=O)CBr)[C@@H]1Cc1cccc(Br)c1.
What is the InChIKey of (2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is OFCRMNQKLVEDHH-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H16Br2N2O4S/c14-8-22(20,21)16-11-4-5-17(13(18)19)12(11)7-9-2-1-3-10(15)6-9/h1-3,6,11-12,16H,4-5,7-8H2,(H,18,19)/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid?
(2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 456.16 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137460978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).