tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate

C12H22FNO3 — CID 170214563

IUPACtert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1C[C@H](F)CC[C@@H]1CO
InChIInChI=1S/C12H22FNO3/c1-12(2,3)17-11(16)14-10-6-9(13)5-4-8(10)7-15/h8-10,15H,4-7H2,1-3H3,(H,14,16)/t8-,9-,10?/m1/s1
InChIKeyWQLGAZVIFJQDJH-MGRQHWMJSA-N
MW247.31 g/mol
LogP2.01
Rot. Bonds2

About tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate

tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate (PubChem CID 170214563) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate
PubChem CID170214563
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Nametert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1C[C@H](F)CC[C@@H]1CO
InChIInChI=1S/C12H22FNO3/c1-12(2,3)17-11(16)14-10-6-9(13)5-4-8(10)7-15/h8-10,15H,4-7H2,1-3H3,(H,14,16)/t8-,9-,10?/m1/s1
InChIKeyWQLGAZVIFJQDJH-MGRQHWMJSA-N
XLogP2.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate
CID 169190605
tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate
CID 131121227
tert-butyl N-[(1S,3R,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]carbamate
CID 154653441
tert-butyl N-[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
CID 101136349
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
[(1S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] acetate
CID 126664177
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1S,2R)-2-(2-oxoethyl)cyclopropyl]carbamate
CID 131849638
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]acetate
CID 85167368
tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate
CID 129451895
tert-butyl N-(5-fluoroazepan-4-yl)carbamate
CID 86680071

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate (CID 170214563) is tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1C[C@H](F)CC[C@@H]1CO.
What is the InChIKey of tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate?
The InChIKey is WQLGAZVIFJQDJH-MGRQHWMJSA-N. The full InChI is InChI=1S/C12H22FNO3/c1-12(2,3)17-11(16)14-10-6-9(13)5-4-8(10)7-15/h8-10,15H,4-7H2,1-3H3,(H,14,16)/t8-,9-,10?/m1/s1.
What are the key properties of tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate?
tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate has a molecular weight of 247.31 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate is sourced from PubChem (CID 170214563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).