ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate

C15H22N2O2 — CID 86319022

IUPACethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC[C@@H](C)C2)c(N)c1
InChIInChI=1S/C15H22N2O2/c1-3-19-15(18)12-6-7-14(13(16)9-12)17-8-4-5-11(2)10-17/h6-7,9,11H,3-5,8,10,16H2,1-2H3/t11-/m1/s1
InChIKeyPJVQLEYRVZKSBL-LLVKDONJSA-N
MW262.35 g/mol
LogP2.68
Rot. Bonds3

About ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate

ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate (PubChem CID 86319022) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate
PubChem CID86319022
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nameethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC[C@@H](C)C2)c(N)c1
InChIInChI=1S/C15H22N2O2/c1-3-19-15(18)12-6-7-14(13(16)9-12)17-8-4-5-11(2)10-17/h6-7,9,11H,3-5,8,10,16H2,1-2H3/t11-/m1/s1
InChIKeyPJVQLEYRVZKSBL-LLVKDONJSA-N
XLogP2.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.68
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

ethyl 3-amino-4-[3-(methoxymethyl)piperidin-1-yl]benzoate
CID 106588291
ethyl 3-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoate
CID 114799438
ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
CID 86319026
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275
3-amino-4-(3-methylazetidin-1-yl)benzoic acid
CID 79688779
methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
CID 62967652
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142
ethyl 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoate
CID 102885804
1-N,1-N-dimethyl-4-(3-methylpiperidin-1-yl)benzene-1,3-diamine
CID 82021402
(2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753867
[2-(1-adamantyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3281012
ethyl 6-[(3S)-3-methylpiperidin-1-yl]pyridazine-3-carboxylate
CID 129495548

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate?
The IUPAC name of ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate (CID 86319022) is ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCC[C@@H](C)C2)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate?
The InChIKey is PJVQLEYRVZKSBL-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-19-15(18)12-6-7-14(13(16)9-12)17-8-4-5-11(2)10-17/h6-7,9,11H,3-5,8,10,16H2,1-2H3/t11-/m1/s1.
What are the key properties of ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate?
ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate has a molecular weight of 262.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate is sourced from PubChem (CID 86319022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).