tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate

C13H23F2NO3 — CID 131744619

IUPACtert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)C1CCC(F)(F)CC1
InChIInChI=1S/C13H23F2NO3/c1-12(2,3)19-11(18)16-10(8-17)9-4-6-13(14,15)7-5-9/h9-10,17H,4-8H2,1-3H3,(H,16,18)/t10-/m1/s1
InChIKeyRUEFXINABBIYOH-SNVBAGLBSA-N
MW279.33 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate

tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate (PubChem CID 131744619) has the molecular formula C13H23F2NO3 and a molecular weight of 279.33 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate
PubChem CID131744619
Molecular FormulaC13H23F2NO3
Molecular Weight279.33 g/mol
Exact Mass279.16
IUPAC Nametert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)C1CCC(F)(F)CC1
InChIInChI=1S/C13H23F2NO3/c1-12(2,3)19-11(18)16-10(8-17)9-4-6-13(14,15)7-5-9/h9-10,17H,4-8H2,1-3H3,(H,16,18)/t10-/m1/s1
InChIKeyRUEFXINABBIYOH-SNVBAGLBSA-N
XLogP2.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate
CID 170585101
tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate
CID 175397089
tert-butyl N-[1-(azetidin-3-yl)-2-hydroxyethyl]carbamate
CID 135392522
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate
CID 142441432
tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-methoxybut-3-en-2-yl]carbamate
CID 143487086
propyl 4-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexane-1-carboxylate
CID 144990565
[(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 87303273
2-(4-fluoro-4-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 171790648
tert-butyl N-(1-cyclohexyl-3-hydroxypropyl)carbamate
CID 24729723
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate (CID 131744619) is tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate?
The InChIKey is RUEFXINABBIYOH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23F2NO3/c1-12(2,3)19-11(18)16-10(8-17)9-4-6-13(14,15)7-5-9/h9-10,17H,4-8H2,1-3H3,(H,16,18)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate has a molecular weight of 279.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 131744619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).