2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate

C22H32INO5 — CID 122649911

IUPAC2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C(=O)OC(C)(C)I)cc1)C1CCC(O)CC1
InChIInChI=1S/C22H32INO5/c1-21(2,3)29-20(27)24(17-10-12-18(25)13-11-17)14-15-6-8-16(9-7-15)19(26)28-22(4,5)23/h6-9,17-18,25H,10-14H2,1-5H3
InChIKeyOTCOVKQWAOZRGC-UHFFFAOYSA-N
MW517.40 g/mol
LogP5.06
Rot. Bonds5

About 2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate

2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate (PubChem CID 122649911) has the molecular formula C22H32INO5 and a molecular weight of 517.40 g/mol. Its IUPAC name is 2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Name2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
PubChem CID122649911
Molecular FormulaC22H32INO5
Molecular Weight517.40 g/mol
Exact Mass517.13
IUPAC Name2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C(=O)OC(C)(C)I)cc1)C1CCC(O)CC1
InChIInChI=1S/C22H32INO5/c1-21(2,3)29-20(27)24(17-10-12-18(25)13-11-17)14-15-6-8-16(9-7-15)19(26)28-22(4,5)23/h6-9,17-18,25H,10-14H2,1-5H3
InChIKeyOTCOVKQWAOZRGC-UHFFFAOYSA-N
XLogP5.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.40
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
The IUPAC name of 2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate (CID 122649911) is 2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate.
What is the SMILES notation for 2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
The canonical SMILES for 2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate is CC(C)(C)OC(=O)N(Cc1ccc(C(=O)OC(C)(C)I)cc1)C1CCC(O)CC1.
What is the InChIKey of 2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
The InChIKey is OTCOVKQWAOZRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32INO5/c1-21(2,3)29-20(27)24(17-10-12-18(25)13-11-17)14-15-6-8-16(9-7-15)19(26)28-22(4,5)23/h6-9,17-18,25H,10-14H2,1-5H3.
What are the key properties of 2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate?
2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate has a molecular weight of 517.40 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate is sourced from PubChem (CID 122649911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).