methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate

C16H24N2O3 — CID 106585977

IUPACmethyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate
SMILESCOCC1CCCN(Cc2cccc(N)c2C(=O)OC)C1
InChIInChI=1S/C16H24N2O3/c1-20-11-12-5-4-8-18(9-12)10-13-6-3-7-14(17)15(13)16(19)21-2/h3,6-7,12H,4-5,8-11,17H2,1-2H3
InChIKeyWNQNUXHGBUOBNJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.91
Rot. Bonds5

About methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate

methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate (PubChem CID 106585977) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate
PubChem CID106585977
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate
SMILESCOCC1CCCN(Cc2cccc(N)c2C(=O)OC)C1
InChIInChI=1S/C16H24N2O3/c1-20-11-12-5-4-8-18(9-12)10-13-6-3-7-14(17)15(13)16(19)21-2/h3,6-7,12H,4-5,8-11,17H2,1-2H3
InChIKeyWNQNUXHGBUOBNJ-UHFFFAOYSA-N
XLogP1.91
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
CID 104824669
methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate
CID 103505252
2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]aniline
CID 64570821
2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid
CID 104824515
(2-amino-6-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106585622
4-amino-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 106586086
2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 104824237
5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline
CID 106586019
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
N'-hydroxy-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 106587061
methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate
CID 104824591
8-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 106587385

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate (CID 106585977) is methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate is COCC1CCCN(Cc2cccc(N)c2C(=O)OC)C1.
What is the InChIKey of methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is WNQNUXHGBUOBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-20-11-12-5-4-8-18(9-12)10-13-6-3-7-14(17)15(13)16(19)21-2/h3,6-7,12H,4-5,8-11,17H2,1-2H3.
What are the key properties of methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate?
methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 292.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 106585977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).