methyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate

C15H23N3O3 — CID 66053727

IUPACmethyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(O)CC2CN(C)C)c(N)c1
InChIInChI=1S/C15H23N3O3/c1-17(2)8-11-7-12(19)9-18(11)14-5-4-10(6-13(14)16)15(20)21-3/h4-6,11-12,19H,7-9,16H2,1-3H3
InChIKeyAYTUGFORKLXHDZ-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.56
Rot. Bonds4

About methyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate

methyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate (PubChem CID 66053727) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate
PubChem CID66053727
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Namemethyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(O)CC2CN(C)C)c(N)c1
InChIInChI=1S/C15H23N3O3/c1-17(2)8-11-7-12(19)9-18(11)14-5-4-10(6-13(14)16)15(20)21-3/h4-6,11-12,19H,7-9,16H2,1-3H3
InChIKeyAYTUGFORKLXHDZ-UHFFFAOYSA-N
XLogP0.56
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate
CID 62889597
methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702177
methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
CID 102964150
1-[4-(aminomethyl)-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 82793756
methyl 3-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoate
CID 81219672
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 77111637
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974
methyl 3-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)benzoate
CID 83219818
methyl 3-amino-4-(2-ethylmorpholin-4-yl)benzoate
CID 61306954
2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde
CID 66056408

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate (CID 66053727) is methyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2CC(O)CC2CN(C)C)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate?
The InChIKey is AYTUGFORKLXHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-17(2)8-11-7-12(19)9-18(11)14-5-4-10(6-13(14)16)15(20)21-3/h4-6,11-12,19H,7-9,16H2,1-3H3.
What are the key properties of methyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate?
methyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate has a molecular weight of 293.37 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate is sourced from PubChem (CID 66053727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).