(3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol

C11H16N2O3 — CID 58387717

IUPAC(3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol
SMILESCOc1cc(N)ccc1N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H16N2O3/c1-16-11-4-7(12)2-3-8(11)13-5-9(14)10(15)6-13/h2-4,9-10,14-15H,5-6,12H2,1H3/t9-,10+
InChIKeyGZDFKAZTZDRWKP-AOOOYVTPSA-N
MW224.26 g/mol
LogP-0.18
Rot. Bonds2

About (3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol

(3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol (PubChem CID 58387717) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol
PubChem CID58387717
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol
SMILESCOc1cc(N)ccc1N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H16N2O3/c1-16-11-4-7(12)2-3-8(11)13-5-9(14)10(15)6-13/h2-4,9-10,14-15H,5-6,12H2,1H3/t9-,10+
InChIKeyGZDFKAZTZDRWKP-AOOOYVTPSA-N
XLogP-0.18
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)-3-methoxyaniline
CID 91679308
(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-ol
CID 67215346
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-methoxyaniline
CID 91684405
1-(4-amino-2-methoxyphenyl)pyrrolidine-2,5-dione;1-(4-aminophenyl)pyrrolidine-2,5-dione
CID 157053560
(3S)-3-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]amino]-4-methylpentan-2-ol
CID 90166108
1-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 82533865
3-methoxy-4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline
CID 79688857
(E)-4-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 82533862
[(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-yl] 3-methylbutanoate
CID 163747615
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-methoxyaniline
CID 70202679
tert-butyl N-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-N-methylcarbamate
CID 142621549
5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 154467323

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol?
The IUPAC name of (3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol (CID 58387717) is (3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol?
The canonical SMILES for (3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol is COc1cc(N)ccc1N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol?
The InChIKey is GZDFKAZTZDRWKP-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-16-11-4-7(12)2-3-8(11)13-5-9(14)10(15)6-13/h2-4,9-10,14-15H,5-6,12H2,1H3/t9-,10+.
What are the key properties of (3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol?
(3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol has a molecular weight of 224.26 g/mol, XLogP of -0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-amino-2-methoxyphenyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 58387717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).