methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate

C17H25N2O3+ — CID 8930705

IUPACmethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C[NH+]1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C17H24N2O3/c1-12-8-13(2)10-19(9-12)11-16(20)18-15-7-5-4-6-14(15)17(21)22-3/h4-7,12-13H,8-11H2,1-3H3,(H,18,20)/p+1/t12-,13-/m1/s1
InChIKeyYNVOEDLJYJCIAP-CHWSQXEVSA-O
MW305.40 g/mol
LogP0.97
Rot. Bonds4

About methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate (PubChem CID 8930705) has the molecular formula C17H25N2O3+ and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
PubChem CID8930705
Molecular FormulaC17H25N2O3+
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Namemethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C[NH+]1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C17H24N2O3/c1-12-8-13(2)10-19(9-12)11-16(20)18-15-7-5-4-6-14(15)17(21)22-3/h4-7,12-13H,8-11H2,1-3H3,(H,18,20)/p+1/t12-,13-/m1/s1
InChIKeyYNVOEDLJYJCIAP-CHWSQXEVSA-O
XLogP0.97
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930711
2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide
CID 8930854
N-benzyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8542721
2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8930682
ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate
CID 8899937
methyl 3-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7390622
4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 8930945
ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532996
methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
CID 9130065
N'-[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]benzohydrazide
CID 8904662
N-(2,3-dimethylphenyl)-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]acetamide
CID 8929915
methyl 3-[[2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methoxy-1H-indole-2-carboxylate
CID 2007842

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate (CID 8930705) is methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C[NH+]1C[C@H](C)C[C@@H](C)C1.
What is the InChIKey of methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate?
The InChIKey is YNVOEDLJYJCIAP-CHWSQXEVSA-O. The full InChI is InChI=1S/C17H24N2O3/c1-12-8-13(2)10-19(9-12)11-16(20)18-15-7-5-4-6-14(15)17(21)22-3/h4-7,12-13H,8-11H2,1-3H3,(H,18,20)/p+1/t12-,13-/m1/s1.
What are the key properties of methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate has a molecular weight of 305.40 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 8930705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).