4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate

C12H19INO4- — CID 139270550

IUPAC4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CI)(C(=O)[O-])CC1
InChIInChI=1S/C12H20INO4/c1-11(2,3)18-10(17)14-6-4-12(8-13,5-7-14)9(15)16/h4-8H2,1-3H3,(H,15,16)/p-1
InChIKeyUPGNKZUNTPYCCD-UHFFFAOYSA-M
MW368.19 g/mol
LogP1.19
Rot. Bonds2

About 4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate

4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate (PubChem CID 139270550) has the molecular formula C12H19INO4- and a molecular weight of 368.19 g/mol. Its IUPAC name is 4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
PubChem CID139270550
Molecular FormulaC12H19INO4-
Molecular Weight368.19 g/mol
Exact Mass368.04
IUPAC Name4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CI)(C(=O)[O-])CC1
InChIInChI=1S/C12H20INO4/c1-11(2,3)18-10(17)14-6-4-12(8-13,5-7-14)9(15)16/h4-8H2,1-3H3,(H,15,16)/p-1
InChIKeyUPGNKZUNTPYCCD-UHFFFAOYSA-M
XLogP1.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 51.19
H-Bond Donors ≤ 50
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

4-bromo-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 170991967
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-1-ylpiperidine-4-carboxylate
CID 171136657
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 132989321
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-carbamoyl-4-propylpiperidine-1-carboxylate
CID 146844151
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
4-(cyclopropylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 21061045
lithium 4-[3-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]propyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 175971586
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664

Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
The IUPAC name of 4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate (CID 139270550) is 4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate.
What is the SMILES notation for 4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
The canonical SMILES for 4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate is CC(C)(C)OC(=O)N1CCC(CI)(C(=O)[O-])CC1.
What is the InChIKey of 4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
The InChIKey is UPGNKZUNTPYCCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20INO4/c1-11(2,3)18-10(17)14-6-4-12(8-13,5-7-14)9(15)16/h4-8H2,1-3H3,(H,15,16)/p-1.
What are the key properties of 4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate?
4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate has a molecular weight of 368.19 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 139270550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).