(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one

C16H20BrN3O2 — CID 124611408

IUPAC(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one
SMILESNC[C@H]1CCN(C(=O)[C@@H]2CCN(c3cccc(Br)c3)C2=O)C1
InChIInChI=1S/C16H20BrN3O2/c17-12-2-1-3-13(8-12)20-7-5-14(16(20)22)15(21)19-6-4-11(9-18)10-19/h1-3,8,11,14H,4-7,9-10,18H2/t11-,14+/m1/s1
InChIKeyRVSGEAVXTGWZPR-RISCZKNCSA-N
MW366.26 g/mol
LogP1.61
Rot. Bonds3

About (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one

(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one (PubChem CID 124611408) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one
PubChem CID124611408
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Name(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one
SMILESNC[C@H]1CCN(C(=O)[C@@H]2CCN(c3cccc(Br)c3)C2=O)C1
InChIInChI=1S/C16H20BrN3O2/c17-12-2-1-3-13(8-12)20-7-5-14(16(20)22)15(21)19-6-4-11(9-18)10-19/h1-3,8,11,14H,4-7,9-10,18H2/t11-,14+/m1/s1
InChIKeyRVSGEAVXTGWZPR-RISCZKNCSA-N
XLogP1.61
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-difluorophenyl)pyrrolidin-2-one
CID 125147070
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride
CID 120820102
1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 119415517
2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide
CID 86955159
(2R)-1-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372061
N-(3-aminopropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119406084
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-(3-bromophenyl)cyclopropyl]methanone
CID 124778448
(3R)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 124695032
N-(2-amino-1-cyclopropylethyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119614281
N-(3-amino-2-methylpropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119996993
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346670
(3S)-3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one
CID 124695127

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one (CID 124611408) is (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one is NC[C@H]1CCN(C(=O)[C@@H]2CCN(c3cccc(Br)c3)C2=O)C1.
What is the InChIKey of (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one?
The InChIKey is RVSGEAVXTGWZPR-RISCZKNCSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c17-12-2-1-3-13(8-12)20-7-5-14(16(20)22)15(21)19-6-4-11(9-18)10-19/h1-3,8,11,14H,4-7,9-10,18H2/t11-,14+/m1/s1.
What are the key properties of (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one?
(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one has a molecular weight of 366.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one is sourced from PubChem (CID 124611408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).