tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate

C10H16INO2 — CID 89201848

IUPACtert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate
SMILESC=C[C@@H]1C[C@@]1(I)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H16INO2/c1-5-7-6-10(7,11)12-8(13)14-9(2,3)4/h5,7H,1,6H2,2-4H3,(H,12,13)/t7-,10-/m1/s1
InChIKeyZJMWBADNMFRJSB-GMSGAONNSA-N
MW309.15 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate

tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate (PubChem CID 89201848) has the molecular formula C10H16INO2 and a molecular weight of 309.15 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate
PubChem CID89201848
Molecular FormulaC10H16INO2
Molecular Weight309.15 g/mol
Exact Mass309.02
IUPAC Nametert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate
SMILESC=C[C@@H]1C[C@@]1(I)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H16INO2/c1-5-7-6-10(7,11)12-8(13)14-9(2,3)4/h5,7H,1,6H2,2-4H3,(H,12,13)/t7-,10-/m1/s1
InChIKeyZJMWBADNMFRJSB-GMSGAONNSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 52.85
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate
CID 59554078
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
2-[2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-2-hydroxyacetic acid
CID 70318268
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 91353422
tert-butyl N-[(1S,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]carbamate;(1S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 157205452
tert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate
CID 176719507
tert-butyl N-[(1R,2S)-2-ethenyl-1-[[ethyl(methyl)sulfamoyl]carbamoyl]cyclopropyl]carbamate
CID 59386553
cis-tert-butyl (1S,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate
CID 68578844
tert-butyl N-(1-prop-2-enylcyclopentyl)carbamate
CID 91758204
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;cis-methyl (1R,2R)-2-ethenyl-1-(2-methoxy-2-oxoacetyl)cyclopropane-1-carboxylate
CID 91605875

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate (CID 89201848) is tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate is C=C[C@@H]1C[C@@]1(I)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate?
The InChIKey is ZJMWBADNMFRJSB-GMSGAONNSA-N. The full InChI is InChI=1S/C10H16INO2/c1-5-7-6-10(7,11)12-8(13)14-9(2,3)4/h5,7H,1,6H2,2-4H3,(H,12,13)/t7-,10-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate?
tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate has a molecular weight of 309.15 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate is sourced from PubChem (CID 89201848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).