[(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate

C21H23IN2O3 — CID 163815345

IUPAC[(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate
SMILESO=C(NC(C(=O)O[C@H]1CNCCC1CI)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23IN2O3/c22-13-17-11-12-23-14-18(17)27-21(26)19(15-7-3-1-4-8-15)24-20(25)16-9-5-2-6-10-16/h1-10,17-19,23H,11-14H2,(H,24,25)/t17?,18-,19?/m0/s1
InChIKeyNQVQPIIRMGLLPL-XBMUEBEBSA-N
MW478.33 g/mol
LogP3.11
Rot. Bonds6

About [(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate

[(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate (PubChem CID 163815345) has the molecular formula C21H23IN2O3 and a molecular weight of 478.33 g/mol. Its IUPAC name is [(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate.

Molecular Properties

Compound Name[(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate
PubChem CID163815345
Molecular FormulaC21H23IN2O3
Molecular Weight478.33 g/mol
Exact Mass478.08
IUPAC Name[(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate
SMILESO=C(NC(C(=O)O[C@H]1CNCCC1CI)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23IN2O3/c22-13-17-11-12-23-14-18(17)27-21(26)19(15-7-3-1-4-8-15)24-20(25)16-9-5-2-6-10-16/h1-10,17-19,23H,11-14H2,(H,24,25)/t17?,18-,19?/m0/s1
InChIKeyNQVQPIIRMGLLPL-XBMUEBEBSA-N
XLogP3.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-oxo-1-phenyl-2-(pyrrolidin-3-ylamino)ethyl]benzamide
CID 119449549
[(3R,4S)-4-propylpiperidin-3-yl] benzoate
CID 10681954
N-[(3S,4S)-4-(hydroxymethyl)piperidin-3-yl]benzamide
CID 71836746
methyl 2-[(4-iodobenzoyl)amino]-2-phenylacetate
CID 62109861
N-piperidin-3-ylbenzamide
CID 22017045
N-(1-pyrrolidin-3-ylethyl)benzamide
CID 103977078
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate
CID 123527378
N-[2-(4-aminopiperidin-1-yl)-2-oxo-1-phenylethyl]benzamide
CID 119372896
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 46661496
2-piperidin-4-ylethyl (2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetate
CID 11811639
N-[(3-bromopiperidin-4-yl)methyl]benzamide
CID 141477897
N-(2-hydrazinyl-2-oxo-1-phenylethyl)benzamide
CID 4534244

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate?
The IUPAC name of [(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate (CID 163815345) is [(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate.
What is the SMILES notation for [(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate?
The canonical SMILES for [(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate is O=C(NC(C(=O)O[C@H]1CNCCC1CI)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate?
The InChIKey is NQVQPIIRMGLLPL-XBMUEBEBSA-N. The full InChI is InChI=1S/C21H23IN2O3/c22-13-17-11-12-23-14-18(17)27-21(26)19(15-7-3-1-4-8-15)24-20(25)16-9-5-2-6-10-16/h1-10,17-19,23H,11-14H2,(H,24,25)/t17?,18-,19?/m0/s1.
What are the key properties of [(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate?
[(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate has a molecular weight of 478.33 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(iodomethyl)piperidin-3-yl] 2-benzamido-2-phenylacetate is sourced from PubChem (CID 163815345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).