methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate

C17H26N2O2 — CID 103505252

IUPACmethyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN1CCC(C(C)C)CC1
InChIInChI=1S/C17H26N2O2/c1-12(2)13-7-9-19(10-8-13)11-14-5-4-6-15(18)16(14)17(20)21-3/h4-6,12-13H,7-11,18H2,1-3H3
InChIKeyMWTQPDVDZOJLMD-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.92
Rot. Bonds4

About methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate

methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate (PubChem CID 103505252) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate
PubChem CID103505252
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namemethyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN1CCC(C(C)C)CC1
InChIInChI=1S/C17H26N2O2/c1-12(2)13-7-9-19(10-8-13)11-14-5-4-6-15(18)16(14)17(20)21-3/h4-6,12-13H,7-11,18H2,1-3H3
InChIKeyMWTQPDVDZOJLMD-UHFFFAOYSA-N
XLogP2.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824862
methyl 2-amino-6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
CID 104824669
methyl 2-amino-6-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoate
CID 106585977
methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate
CID 104824591
methyl 2-amino-6-[[butan-2-yl(methyl)amino]methyl]benzoate
CID 104824308
2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid
CID 103531128
methyl 2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoate
CID 104824299
methyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 104824888
N-[[1-[(3-amino-2-methylphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 102736075
methyl 2-amino-6-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoate
CID 104825061
methyl 2-amino-6-[(5-ethyl-2-methylmorpholin-4-yl)methyl]benzoate
CID 104824362
methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate
CID 104824380

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate (CID 103505252) is methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate is COC(=O)c1c(N)cccc1CN1CCC(C(C)C)CC1.
What is the InChIKey of methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate?
The InChIKey is MWTQPDVDZOJLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12(2)13-7-9-19(10-8-13)11-14-5-4-6-15(18)16(14)17(20)21-3/h4-6,12-13H,7-11,18H2,1-3H3.
What are the key properties of methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate?
methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate has a molecular weight of 290.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate is sourced from PubChem (CID 103505252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).