benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate

C19H28N2O3 — CID 59404507

IUPACbenzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate
SMILESC[C@@H]1CCC[C@H](C)N1CC(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O3/c1-15-7-6-8-16(2)21(15)13-18(22)20-12-11-19(23)24-14-17-9-4-3-5-10-17/h3-5,9-10,15-16H,6-8,11-14H2,1-2H3,(H,20,22)/t15-,16+
InChIKeyVSONSGXNGZSDKT-IYBDPMFKSA-N
MW332.44 g/mol
LogP2.50
Rot. Bonds7

About benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate

benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate (PubChem CID 59404507) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate
PubChem CID59404507
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Namebenzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate
SMILESC[C@@H]1CCC[C@H](C)N1CC(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O3/c1-15-7-6-8-16(2)21(15)13-18(22)20-12-11-19(23)24-14-17-9-4-3-5-10-17/h3-5,9-10,15-16H,6-8,11-14H2,1-2H3,(H,20,22)/t15-,16+
InChIKeyVSONSGXNGZSDKT-IYBDPMFKSA-N
XLogP2.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate with MolForge

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Related Compounds

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 3-[(2-phenylacetyl)amino]propanoate
CID 46695873
N-(3-hydrazinyl-3-oxopropyl)-2-[(2R,6S)-2-methyl-6-(113C)methyl(2,6-13C2,115N)azinan-1-yl]acetamide
CID 70958043
3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-N-[2-(4-hydroxyphenyl)ethyl]propanamide;hydrochloride
CID 176544879
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate
CID 129137633
(2,5-dioxopyrrolidin-1-yl) 3-[3-[[2-(2,6-dimethylpiperidin-1-yl)acetyl](15N)amino](2,3-13C2)propanoyl(15N)amino](113C)propanoate
CID 86291041
N-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2-phenylmethoxyacetamide
CID 95286453
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-N-(2-hydroxyethyl)acetamide
CID 104968240
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
benzyl 3-[(4-amino-3-hydroxybutanoyl)amino]propanoate
CID 19883631
N-benzhydryl-2-(2,6-dimethylpiperidin-1-yl)acetamide
CID 117068368

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate?
The IUPAC name of benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate (CID 59404507) is benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate is C[C@@H]1CCC[C@H](C)N1CC(=O)NCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate?
The InChIKey is VSONSGXNGZSDKT-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-15-7-6-8-16(2)21(15)13-18(22)20-12-11-19(23)24-14-17-9-4-3-5-10-17/h3-5,9-10,15-16H,6-8,11-14H2,1-2H3,(H,20,22)/t15-,16+.
What are the key properties of benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate?
benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate has a molecular weight of 332.44 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 59404507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).