(2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

C13H18N2O3 — CID 103355975

IUPAC(2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC(C)(O)C2)c(N)c1
InChIInChI=1S/C13H18N2O3/c1-13(17)5-6-15(8-13)12(16)10-4-3-9(18-2)7-11(10)14/h3-4,7,17H,5-6,8,14H2,1-2H3
InChIKeyCRSPNGUMMFBFIS-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.87
Rot. Bonds2

About (2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

(2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (PubChem CID 103355975) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
PubChem CID103355975
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC(C)(O)C2)c(N)c1
InChIInChI=1S/C13H18N2O3/c1-13(17)5-6-15(8-13)12(16)10-4-3-9(18-2)7-11(10)14/h3-4,7,17H,5-6,8,14H2,1-2H3
InChIKeyCRSPNGUMMFBFIS-UHFFFAOYSA-N
XLogP0.87
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
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

(2-amino-4-methoxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115413606
(2-amino-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404373
1-(2-amino-4-methoxybenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 115413220
(2-amino-4-methoxyphenyl)-(8-azaspiro[4.5]decan-8-yl)methanone
CID 115413231
1-(2-amino-4-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 115413224
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358748
(2-hydroxy-5-methoxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875374
1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115413223
(4-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103354971
(2-amino-4-methoxyphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 115413028
4-(2-amino-4-methoxybenzoyl)piperazine-1-sulfonamide
CID 115412870
(2-hydroxy-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404889

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (CID 103355975) is (2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is COc1ccc(C(=O)N2CCC(C)(O)C2)c(N)c1.
What is the InChIKey of (2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The InChIKey is CRSPNGUMMFBFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(17)5-6-15(8-13)12(16)10-4-3-9(18-2)7-11(10)14/h3-4,7,17H,5-6,8,14H2,1-2H3.
What are the key properties of (2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
(2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone has a molecular weight of 250.30 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methoxyphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103355975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).