[(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C14H23INO4- — CID 163738304

IUPAC[(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC[I-]C1CC=CC[C@H]1OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H23INO4/c1-14(2,3)20-13(18)16-9-12(17)19-11-8-6-5-7-10(11)15-4/h5-6,10-11H,7-9H2,1-4H3,(H,16,18)/q-1/t10?,11-/m1/s1
InChIKeyWBFXWHDBQJFVSV-RRKGBCIJSA-N
MW396.25 g/mol
LogP-1.14
Rot. Bonds4

About [(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 163738304) has the molecular formula C14H23INO4- and a molecular weight of 396.25 g/mol. Its IUPAC name is [(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID163738304
Molecular FormulaC14H23INO4-
Molecular Weight396.25 g/mol
Exact Mass396.07
IUPAC Name[(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC[I-]C1CC=CC[C@H]1OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H23INO4/c1-14(2,3)20-13(18)16-9-12(17)19-11-8-6-5-7-10(11)15-4/h5-6,10-11H,7-9H2,1-4H3,(H,16,18)/q-1/t10?,11-/m1/s1
InChIKeyWBFXWHDBQJFVSV-RRKGBCIJSA-N
XLogP-1.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]carbamate
CID 89001171
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
cesium 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23698633
tert-butyl N-(4-cyclopent-3-en-1-yl-3-oxobutyl)carbamate
CID 165464358
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl (1S)-5-propanoyloxycyclopent-2-ene-1-carboxylate
CID 174886168
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-(2,3-dihydrothiophen-2-ylmethyl)carbamate
CID 71132747
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 58088374
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 20623016

Frequently Asked Questions

What is the IUPAC name of [(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 163738304) is [(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is C[I-]C1CC=CC[C@H]1OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is WBFXWHDBQJFVSV-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H23INO4/c1-14(2,3)20-13(18)16-9-12(17)19-11-8-6-5-7-10(11)15-4/h5-6,10-11H,7-9H2,1-4H3,(H,16,18)/q-1/t10?,11-/m1/s1.
What are the key properties of [(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 396.25 g/mol, XLogP of -1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-6-methyliodanuidylcyclohex-3-en-1-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 163738304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).