tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate

C20H29IN2O4 — CID 169449809

IUPACtert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate
SMILESCCOC(=O)c1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2C)c1I
InChIInChI=1S/C20H29IN2O4/c1-6-26-18(24)16-9-7-8-15(17(16)21)13-22-10-11-23(12-14(22)2)19(25)27-20(3,4)5/h7-9,14H,6,10-13H2,1-5H3
InChIKeyZOYNLDCLISVZCD-UHFFFAOYSA-N
MW488.37 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate (PubChem CID 169449809) has the molecular formula C20H29IN2O4 and a molecular weight of 488.37 g/mol. Its IUPAC name is tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate
PubChem CID169449809
Molecular FormulaC20H29IN2O4
Molecular Weight488.37 g/mol
Exact Mass488.12
IUPAC Nametert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate
SMILESCCOC(=O)c1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2C)c1I
InChIInChI=1S/C20H29IN2O4/c1-6-26-18(24)16-9-7-8-15(17(16)21)13-22-10-11-23(12-14(22)2)19(25)27-20(3,4)5/h7-9,14H,6,10-13H2,1-5H3
InChIKeyZOYNLDCLISVZCD-UHFFFAOYSA-N
XLogP3.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169449808
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538
ethyl 2-iodo-3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169449804
tert-butyl 4-[(6-chloro-2-methyl-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168678049
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
ethyl 2-iodo-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoate
CID 169449797
tert-butyl (3R)-4-[(2-bromo-6-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 171934484
tert-butyl (3S)-4-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168510183
tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 146478797
tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 170919256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate (CID 169449809) is tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate is CCOC(=O)c1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2C)c1I.
What is the InChIKey of tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is ZOYNLDCLISVZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29IN2O4/c1-6-26-18(24)16-9-7-8-15(17(16)21)13-22-10-11-23(12-14(22)2)19(25)27-20(3,4)5/h7-9,14H,6,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate?
tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 488.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 169449809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).