tert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate

C14H23FN2O4 — CID 153459245

IUPACtert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(F)(C(=O)NCC=O)CC1
InChIInChI=1S/C14H23FN2O4/c1-13(2,3)21-12(20)17-10-4-6-14(15,7-5-10)11(19)16-8-9-18/h9-10H,4-8H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyHYQFWCVONNHMDT-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.48
Rot. Bonds4

About tert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate

tert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate (PubChem CID 153459245) has the molecular formula C14H23FN2O4 and a molecular weight of 302.35 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate
PubChem CID153459245
Molecular FormulaC14H23FN2O4
Molecular Weight302.35 g/mol
Exact Mass302.16
IUPAC Nametert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(F)(C(=O)NCC=O)CC1
InChIInChI=1S/C14H23FN2O4/c1-13(2,3)21-12(20)17-10-4-6-14(15,7-5-10)11(19)16-8-9-18/h9-10H,4-8H2,1-3H3,(H,16,19)(H,17,20)
InChIKeyHYQFWCVONNHMDT-UHFFFAOYSA-N
XLogP1.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-hydroxy-4-(iodomethyl)cyclohexyl]carbamate
CID 134289716
tert-butyl N-[(1R)-3,3-difluorocyclopentyl]carbamate
CID 58484972
2-[1-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
CID 86722962
tert-butyl N-[4-[(1-methylcyclopropyl)methylamino]cyclohexyl]carbamate
CID 103948953
tert-butyl N-(4-amino-4-prop-2-enylcyclohexyl)carbamate
CID 172506424
tert-butyl N-(2-oxospiro[3.5]nonan-7-yl)carbamate
CID 130068094
tert-butyl N-[4-(4-amino-1-hydroxycyclohexyl)-4-hydroxycyclohexyl]carbamate
CID 174975403
4-amino-1-methylcyclohexan-1-ol;tert-butyl N-(4-hydroxy-4-methylcyclohexyl)carbamate;methane;2,2,2-trifluoroacetaldehyde
CID 157077703
tert-butyl N-piperidin-4-ylcarbamate;formic acid
CID 22990009
tert-butyl N-[(1S)-2,2-difluorocyclopropyl]carbamate
CID 52908307
tert-butyl N-[4-methyl-4-[[(3,3,3-trifluoro-2-oxopropylidene)amino]methyl]cyclohexyl]carbamate
CID 162586956
tert-butyl N-cyclopropylcarbamate;ethene;ethyl formate
CID 143611566

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate (CID 153459245) is tert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(F)(C(=O)NCC=O)CC1.
What is the InChIKey of tert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate?
The InChIKey is HYQFWCVONNHMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O4/c1-13(2,3)21-12(20)17-10-4-6-14(15,7-5-10)11(19)16-8-9-18/h9-10H,4-8H2,1-3H3,(H,16,19)(H,17,20).
What are the key properties of tert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate?
tert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate has a molecular weight of 302.35 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-4-(2-oxoethylcarbamoyl)cyclohexyl]carbamate is sourced from PubChem (CID 153459245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).