(5-amino-2,3-dichlorophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone

C11H12Cl2N2O3 — CID 107210976

IUPAC(5-amino-2,3-dichlorophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESNc1cc(Cl)c(Cl)c(C(=O)N2C[C@@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C11H12Cl2N2O3/c12-7-2-5(14)1-6(10(7)13)11(18)15-3-8(16)9(17)4-15/h1-2,8-9,16-17H,3-4,14H2/t8-,9+
InChIKeyQRABMDGVGBPDMW-DTORHVGOSA-N
MW291.13 g/mol
LogP0.75
Rot. Bonds1

About (5-amino-2,3-dichlorophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone

(5-amino-2,3-dichlorophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone (PubChem CID 107210976) has the molecular formula C11H12Cl2N2O3 and a molecular weight of 291.13 g/mol. Its IUPAC name is (5-amino-2,3-dichlorophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-2,3-dichlorophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
PubChem CID107210976
Molecular FormulaC11H12Cl2N2O3
Molecular Weight291.13 g/mol
Exact Mass290.02
IUPAC Name(5-amino-2,3-dichlorophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESNc1cc(Cl)c(Cl)c(C(=O)N2C[C@@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C11H12Cl2N2O3/c12-7-2-5(14)1-6(10(7)13)11(18)15-3-8(16)9(17)4-15/h1-2,8-9,16-17H,3-4,14H2/t8-,9+
InChIKeyQRABMDGVGBPDMW-DTORHVGOSA-N
XLogP0.75
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2,3-dichlorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 107185109
(5-amino-2,3-dichlorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107185070
methyl N-[1-(5-amino-2,3-dichlorobenzoyl)pyrrolidin-3-yl]carbamate
CID 107185781
(5-amino-2,3-dichlorophenyl)-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 107185687
5-amino-2,3-dichlorobenzamide
CID 107183127
(5-amino-2,3-dichlorophenyl)-(4-propylazepan-1-yl)methanone
CID 107185271
(2,4-dichlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671362
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,3-dichlorophenyl)methanone
CID 107186081
(5-amino-2,3-dichlorophenyl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 107185001
(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107191715
(2,5-dichloro-4-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668644
(4-amino-2-fluorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666987

Frequently Asked Questions

What is the IUPAC name of (5-amino-2,3-dichlorophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (5-amino-2,3-dichlorophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone (CID 107210976) is (5-amino-2,3-dichlorophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-amino-2,3-dichlorophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (5-amino-2,3-dichlorophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone is Nc1cc(Cl)c(Cl)c(C(=O)N2C[C@@H](O)[C@@H](O)C2)c1.
What is the InChIKey of (5-amino-2,3-dichlorophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The InChIKey is QRABMDGVGBPDMW-DTORHVGOSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3/c12-7-2-5(14)1-6(10(7)13)11(18)15-3-8(16)9(17)4-15/h1-2,8-9,16-17H,3-4,14H2/t8-,9+.
What are the key properties of (5-amino-2,3-dichlorophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
(5-amino-2,3-dichlorophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone has a molecular weight of 291.13 g/mol, XLogP of 0.75, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2,3-dichlorophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 107210976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).