methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate

C14H20N2O3 — CID 112624056

IUPACmethyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate
SMILESCOC(=O)c1cc(N2CCC(CO)C2)cc(C)c1N
InChIInChI=1S/C14H20N2O3/c1-9-5-11(16-4-3-10(7-16)8-17)6-12(13(9)15)14(18)19-2/h5-6,10,17H,3-4,7-8,15H2,1-2H3
InChIKeyPPOQJIVTWDBWHT-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.18
Rot. Bonds3

About methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate

methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate (PubChem CID 112624056) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate
PubChem CID112624056
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate
SMILESCOC(=O)c1cc(N2CCC(CO)C2)cc(C)c1N
InChIInChI=1S/C14H20N2O3/c1-9-5-11(16-4-3-10(7-16)8-17)6-12(13(9)15)14(18)19-2/h5-6,10,17H,3-4,7-8,15H2,1-2H3
InChIKeyPPOQJIVTWDBWHT-UHFFFAOYSA-N
XLogP1.18
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-methyl-5-(4-propan-2-ylpiperidin-1-yl)benzoate
CID 103505146
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
CID 64598858
2-amino-5-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylbenzoic acid
CID 114677791
methyl 5-amino-2-[3-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311881
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 3-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-2-methylpropanoate
CID 83981853
methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 112577545
methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate
CID 118432216
methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
CID 55137340
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
2-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 114796967
4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid
CID 113400000

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate?
The IUPAC name of methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate (CID 112624056) is methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate?
The canonical SMILES for methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate is COC(=O)c1cc(N2CCC(CO)C2)cc(C)c1N.
What is the InChIKey of methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate?
The InChIKey is PPOQJIVTWDBWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-5-11(16-4-3-10(7-16)8-17)6-12(13(9)15)14(18)19-2/h5-6,10,17H,3-4,7-8,15H2,1-2H3.
What are the key properties of methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate?
methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate has a molecular weight of 264.32 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbenzoate is sourced from PubChem (CID 112624056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).