tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate

C9H16INO2 — CID 175970767

IUPACtert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate
SMILES[2H]C([2H])(I)C1(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C9H16INO2/c1-8(2,3)13-7(12)11-9(6-10)4-5-9/h4-6H2,1-3H3,(H,11,12)/i6D2
InChIKeyOUSOUAPLKCOLLH-NCYHJHSESA-N
MW299.15 g/mol
LogP2.48
Rot. Bonds2

About tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate

tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate (PubChem CID 175970767) has the molecular formula C9H16INO2 and a molecular weight of 299.15 g/mol. Its IUPAC name is tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate
PubChem CID175970767
Molecular FormulaC9H16INO2
Molecular Weight299.15 g/mol
Exact Mass299.04
IUPAC Nametert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate
SMILES[2H]C([2H])(I)C1(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C9H16INO2/c1-8(2,3)13-7(12)11-9(6-10)4-5-9/h4-6H2,1-3H3,(H,11,12)/i6D2
InChIKeyOUSOUAPLKCOLLH-NCYHJHSESA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 52.48
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'}

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Related Compounds

tert-butyl N-[1-(2-oxopropyl)cyclopropyl]carbamate
CID 115071653
tert-butyl N-[1-(methylaminomethyl)cyclopropyl]carbamate
CID 10798106
tert-butyl N-[1-[3-(methylamino)propyl]cyclopropyl]carbamate
CID 115071660
tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl carbonate
CID 25220860
tert-butyl N-[1-(2-methylpropyl)cyclobutyl]carbamate
CID 59743771
tert-butyl N-[3-(iodomethyl)-1,2,2-trimethylcyclopentyl]carbamate
CID 130315352
tert-butyl N-(1-prop-2-enylcyclopentyl)carbamate
CID 91758204
tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate
CID 106300353
tert-butyl N-[1-[(4-iodo-3,5-dimethylphenoxy)methyl]cyclopropyl]carbamate
CID 164607130
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl N-[1-(3-aminobutyl)cyclohexyl]carbamate
CID 115071728
tert-butyl N-[1-[2-(tert-butylamino)-2-oxoethyl]cyclobutyl]carbamate
CID 71982667

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate (CID 175970767) is tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate is [2H]C([2H])(I)C1(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate?
The InChIKey is OUSOUAPLKCOLLH-NCYHJHSESA-N. The full InChI is InChI=1S/C9H16INO2/c1-8(2,3)13-7(12)11-9(6-10)4-5-9/h4-6H2,1-3H3,(H,11,12)/i6D2.
What are the key properties of tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate?
tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate has a molecular weight of 299.15 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate is sourced from PubChem (CID 175970767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).