(4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H18N2O3 — CID 107210005

IUPAC(4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H]2CO)ccc1N
InChIInChI=1S/C13H18N2O3/c1-18-12-7-9(4-5-11(12)14)13(17)15-6-2-3-10(15)8-16/h4-5,7,10,16H,2-3,6,8,14H2,1H3/t10-/m1/s1
InChIKeyGGYYAQCDBVAQBQ-SNVBAGLBSA-N
MW250.30 g/mol
LogP0.87
Rot. Bonds3

About (4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 107210005) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID107210005
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H]2CO)ccc1N
InChIInChI=1S/C13H18N2O3/c1-18-12-7-9(4-5-11(12)14)13(17)15-6-2-3-10(15)8-16/h4-5,7,10,16H,2-3,6,8,14H2,1H3/t10-/m1/s1
InChIKeyGGYYAQCDBVAQBQ-SNVBAGLBSA-N
XLogP0.87
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3-methoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 104782453
(4-amino-3-methoxyphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 104782396
(4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110473392
(3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79726071
(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411281
(3,5-dimethoxy-4-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411271
(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210089
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
[2-(aminomethyl)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63753428
(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 61094073
(2-amino-5-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55138072
[3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107209973

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 107210005) is (4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCC[C@@H]2CO)ccc1N.
What is the InChIKey of (4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GGYYAQCDBVAQBQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-18-12-7-9(4-5-11(12)14)13(17)15-6-2-3-10(15)8-16/h4-5,7,10,16H,2-3,6,8,14H2,1H3/t10-/m1/s1.
What are the key properties of (4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 250.30 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 107210005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).