tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate

C14H22F2INO3 — CID 175397089

IUPACtert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)CI)C1CCC(F)(F)CC1
InChIInChI=1S/C14H22F2INO3/c1-13(2,3)21-12(20)18-11(10(19)8-17)9-4-6-14(15,16)7-5-9/h9,11H,4-8H2,1-3H3,(H,18,20)
InChIKeyKQGOSWYOPLIKSK-UHFFFAOYSA-N
MW417.23 g/mol
LogP3.71
Rot. Bonds4

About tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate

tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate (PubChem CID 175397089) has the molecular formula C14H22F2INO3 and a molecular weight of 417.23 g/mol. Its IUPAC name is tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate
PubChem CID175397089
Molecular FormulaC14H22F2INO3
Molecular Weight417.23 g/mol
Exact Mass417.06
IUPAC Nametert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)CI)C1CCC(F)(F)CC1
InChIInChI=1S/C14H22F2INO3/c1-13(2,3)21-12(20)18-11(10(19)8-17)9-4-6-14(15,16)7-5-9/h9,11H,4-8H2,1-3H3,(H,18,20)
InChIKeyKQGOSWYOPLIKSK-UHFFFAOYSA-N
XLogP3.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.23
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate
CID 131744619
2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 171790648
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-methoxybut-3-en-2-yl]carbamate
CID 143487086
methyl (1R,2S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58984345
3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016377
methyl (1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58263159
(2S)-2-(3,3-difluorocyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 129497624
tert-butyl N-[(1S)-1-cyclopentyl-2-fluoro-2-oxoethyl]carbamate
CID 87401436
[(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 87303273
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
2-(4,4-difluorocyclohexyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutane-1-sulfonic acid
CID 87302847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate (CID 175397089) is tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate is CC(C)(C)OC(=O)NC(C(=O)CI)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate?
The InChIKey is KQGOSWYOPLIKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2INO3/c1-13(2,3)21-12(20)18-11(10(19)8-17)9-4-6-14(15,16)7-5-9/h9,11H,4-8H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate?
tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate has a molecular weight of 417.23 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate is sourced from PubChem (CID 175397089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).