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

C12H16N2O4 — CID 107211013

IUPAC(3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESCOc1c(N)cccc1C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H16N2O4/c1-18-11-7(3-2-4-8(11)13)12(17)14-5-9(15)10(16)6-14/h2-4,9-10,15-16H,5-6,13H2,1H3/t9-,10+
InChIKeyLZPJIALAACDUST-AOOOYVTPSA-N
MW252.27 g/mol
LogP-0.55
Rot. Bonds2

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

(3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone (PubChem CID 107211013) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
PubChem CID107211013
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESCOc1c(N)cccc1C(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C12H16N2O4/c1-18-11-7(3-2-4-8(11)13)12(17)14-5-9(15)10(16)6-14/h2-4,9-10,15-16H,5-6,13H2,1H3/t9-,10+
InChIKeyLZPJIALAACDUST-AOOOYVTPSA-N
XLogP-0.55
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

(3-amino-2-methoxyphenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102954965
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
(3-amino-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673811
(2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666922
(3-amino-2-ethoxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211675
(3,4-dihydroxypyrrolidin-1-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 106669828
(3,4-dihydroxypyrrolidin-1-yl)-(1H-indol-7-yl)methanone
CID 106671264
(2-amino-3-methoxyphenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530159
(2-amino-3-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102954888
2-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]benzoic acid
CID 107214692
3-amino-N-(cyclopentylmethyl)-2-methoxybenzamide
CID 113386375

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone (CID 107211013) is (3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone is COc1c(N)cccc1C(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The InChIKey is LZPJIALAACDUST-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-18-11-7(3-2-4-8(11)13)12(17)14-5-9(15)10(16)6-14/h2-4,9-10,15-16H,5-6,13H2,1H3/t9-,10+.
What are the key properties of (3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone?
(3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone has a molecular weight of 252.27 g/mol, XLogP of -0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methoxyphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 107211013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).