ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate

C20H29IN2O4 — CID 169449804

IUPACethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(CN2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1I
InChIInChI=1S/C20H29IN2O4/c1-5-26-18(24)16-10-6-8-14(17(16)21)12-23-11-7-9-15(13-23)22-19(25)27-20(2,3)4/h6,8,10,15H,5,7,9,11-13H2,1-4H3,(H,22,25)/t15-/m1/s1
InChIKeyHZZTXEMFCFUKOD-OAHLLOKOSA-N
MW488.37 g/mol
LogP3.96
Rot. Bonds5

About ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate

ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate (PubChem CID 169449804) has the molecular formula C20H29IN2O4 and a molecular weight of 488.37 g/mol. Its IUPAC name is ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
PubChem CID169449804
Molecular FormulaC20H29IN2O4
Molecular Weight488.37 g/mol
Exact Mass488.12
IUPAC Nameethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(CN2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1I
InChIInChI=1S/C20H29IN2O4/c1-5-26-18(24)16-10-6-8-14(17(16)21)12-23-11-7-9-15(13-23)22-19(25)27-20(2,3)4/h6,8,10,15H,5,7,9,11-13H2,1-4H3,(H,22,25)/t15-/m1/s1
InChIKeyHZZTXEMFCFUKOD-OAHLLOKOSA-N
XLogP3.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

ethyl 2-iodo-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzoate
CID 169449794
tert-butyl N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994004
methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 170906756
ethyl 2-amino-5-fluoro-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate
CID 126575594
tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 169449809
tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 91641735
ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate
CID 169449797
tert-butyl N-[(3S)-1-(pyridin-2-ylmethyl)piperidin-3-yl]carbamate
CID 97174124
tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate
CID 99834176
tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994003
methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422597
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate (CID 169449804) is ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate is CCOC(=O)c1cccc(CN2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1I.
What is the InChIKey of ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
The InChIKey is HZZTXEMFCFUKOD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29IN2O4/c1-5-26-18(24)16-10-6-8-14(17(16)21)12-23-11-7-9-15(13-23)22-19(25)27-20(2,3)4/h6,8,10,15H,5,7,9,11-13H2,1-4H3,(H,22,25)/t15-/m1/s1.
What are the key properties of ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate?
ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate has a molecular weight of 488.37 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 169449804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).