methyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate

C8H12INO2 — CID 90482110

IUPACmethyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate
SMILESCOC(=O)N[C@@H]1CC=CC[C@H]1I
InChIInChI=1S/C8H12INO2/c1-12-8(11)10-7-5-3-2-4-6(7)9/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7-/m1/s1
InChIKeyDNCIBAZYUKVQIF-RNFRBKRXSA-N
MW281.09 g/mol
LogP1.86
Rot. Bonds1

About methyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate

methyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate (PubChem CID 90482110) has the molecular formula C8H12INO2 and a molecular weight of 281.09 g/mol. Its IUPAC name is methyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate
PubChem CID90482110
Molecular FormulaC8H12INO2
Molecular Weight281.09 g/mol
Exact Mass280.99
IUPAC Namemethyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate
SMILESCOC(=O)N[C@@H]1CC=CC[C@H]1I
InChIInChI=1S/C8H12INO2/c1-12-8(11)10-7-5-3-2-4-6(7)9/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7-/m1/s1
InChIKeyDNCIBAZYUKVQIF-RNFRBKRXSA-N
XLogP1.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.09
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
methyl N-[(1S,3E,8R)-8-aminocyclooct-3-en-1-yl]carbamate
CID 90183086
methyl N-[(1S,2S)-2-iodocycloheptyl]carbamate
CID 134934490
methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 11345843
methyl N-[6-[hydroxy(phenyl)methyl]cyclohex-3-en-1-yl]carbamate
CID 67627322
methyl N-(2-tert-butylcyclopropyl)carbamate
CID 176792814
tert-butyl N-[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
CID 101136349
trans-(1R,2R)-2-(methoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 84654598
methyl N-[(1S,6S)-6-iodo-1-methylcyclohex-3-en-1-yl]carbamate
CID 90481983
methyl N-(2-methylcyclohexyl)carbamate
CID 58423091
methyl N-(2-methyloxolan-3-yl)carbamate
CID 115869605
ethane;methyl N-(2-methylcyclopentyl)carbamate
CID 145397332

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate?
The IUPAC name of methyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate (CID 90482110) is methyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for methyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate?
The canonical SMILES for methyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate is COC(=O)N[C@@H]1CC=CC[C@H]1I.
What is the InChIKey of methyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate?
The InChIKey is DNCIBAZYUKVQIF-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H12INO2/c1-12-8(11)10-7-5-3-2-4-6(7)9/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7-/m1/s1.
What are the key properties of methyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate?
methyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate has a molecular weight of 281.09 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R,6R)-6-iodocyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 90482110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).