tert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C14H24INO4 — CID 11372942

IUPACtert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[2H]C([2H])(I)[C@@H]1C[C@H]1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24INO4/c1-13(2,3)19-11(17)16(10-7-9(10)8-15)12(18)20-14(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10+/m0/s1/i8D2
InChIKeyFCIDQSUUYPGWEI-POMSANPKSA-N
MW399.27 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 11372942) has the molecular formula C14H24INO4 and a molecular weight of 399.27 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID11372942
Molecular FormulaC14H24INO4
Molecular Weight399.27 g/mol
Exact Mass399.09
IUPAC Nametert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILES[2H]C([2H])(I)[C@@H]1C[C@H]1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H24INO4/c1-13(2,3)19-11(17)16(10-7-9(10)8-15)12(18)20-14(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10+/m0/s1/i8D2
InChIKeyFCIDQSUUYPGWEI-POMSANPKSA-N
XLogP3.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 11372942) is tert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is [2H]C([2H])(I)[C@@H]1C[C@H]1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is FCIDQSUUYPGWEI-POMSANPKSA-N. The full InChI is InChI=1S/C14H24INO4/c1-13(2,3)19-11(17)16(10-7-9(10)8-15)12(18)20-14(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10+/m0/s1/i8D2.
What are the key properties of tert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 399.27 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-[dideuterio(iodo)methyl]cyclopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 11372942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).