methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate

C20H32N2O2 — CID 70794409

IUPACmethyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate
SMILESCOC(=O)c1cccc(C2(C)CCN(C[C@@H](N)C(C)C)CC2C)c1
InChIInChI=1S/C20H32N2O2/c1-14(2)18(21)13-22-10-9-20(4,15(3)12-22)17-8-6-7-16(11-17)19(23)24-5/h6-8,11,14-15,18H,9-10,12-13,21H2,1-5H3/t15?,18-,20?/m1/s1
InChIKeyNNBCDUKTEXOUKH-RVSXGSNBSA-N
MW332.49 g/mol
LogP3.06
Rot. Bonds5

About methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate

methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate (PubChem CID 70794409) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate
PubChem CID70794409
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Namemethyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate
SMILESCOC(=O)c1cccc(C2(C)CCN(C[C@@H](N)C(C)C)CC2C)c1
InChIInChI=1S/C20H32N2O2/c1-14(2)18(21)13-22-10-9-20(4,15(3)12-22)17-8-6-7-16(11-17)19(23)24-5/h6-8,11,14-15,18H,9-10,12-13,21H2,1-5H3/t15?,18-,20?/m1/s1
InChIKeyNNBCDUKTEXOUKH-RVSXGSNBSA-N
XLogP3.06
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate
CID 22645405
3-[(3R,4R)-1-[(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid;tert-butyl (2S)-2-benzyl-3-[(3R,4R)-4-(3-carbamoylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate;methyl 3-[(3R,4R)-1-[(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,4-dimethylpiperidin-4-yl]benzoate
CID 157491228
methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate
CID 91567241
2-trimethylsilylethyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 59730457
tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 59730454
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
3-[1-[3-(1-methoxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]benzamide
CID 11440581
3-[(3R,4R)-1-(3-hydroxydecyl)-3,4-dimethylpiperidin-4-yl]benzamide
CID 142836852
1-[4-(3-acetylphenyl)-3,4-dimethylpiperidin-1-yl]-2-benzylhexan-3-one
CID 91032344
tert-butyl 2-benzyl-3-[4-(3-ethylphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 90901836
3-[1-(2-amino-3-phenylpropyl)-3,4-dimethylpiperidin-4-yl]phenol
CID 19735846
3-(4-hydroxyphenyl)-N-[(2S)-1-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]propanamide
CID 10320936

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate?
The IUPAC name of methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate (CID 70794409) is methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate.
What is the SMILES notation for methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate?
The canonical SMILES for methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate is COC(=O)c1cccc(C2(C)CCN(C[C@@H](N)C(C)C)CC2C)c1.
What is the InChIKey of methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate?
The InChIKey is NNBCDUKTEXOUKH-RVSXGSNBSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-14(2)18(21)13-22-10-9-20(4,15(3)12-22)17-8-6-7-16(11-17)19(23)24-5/h6-8,11,14-15,18H,9-10,12-13,21H2,1-5H3/t15?,18-,20?/m1/s1.
What are the key properties of methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate?
methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate has a molecular weight of 332.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(2S)-2-amino-3-methylbutyl]-3,4-dimethylpiperidin-4-yl]benzoate is sourced from PubChem (CID 70794409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).