[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]carbamic acid

C7H12FNO3 — CID 138629004

IUPAC[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@@H](O)[C@@H](F)C1
InChIInChI=1S/C7H12FNO3/c8-5-3-4(9-7(11)12)1-2-6(5)10/h4-6,9-10H,1-3H2,(H,11,12)/t4-,5+,6-/m1/s1
InChIKeyXJOGTQCQVCOSNQ-NGJCXOISSA-N
MW177.18 g/mol
LogP0.51
Rot. Bonds1

About [(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]carbamic acid

[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]carbamic acid (PubChem CID 138629004) has the molecular formula C7H12FNO3 and a molecular weight of 177.18 g/mol. Its IUPAC name is [(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]carbamic acid
PubChem CID138629004
Molecular FormulaC7H12FNO3
Molecular Weight177.18 g/mol
Exact Mass177.08
IUPAC Name[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1CC[C@@H](O)[C@@H](F)C1
InChIInChI=1S/C7H12FNO3/c8-5-3-4(9-7(11)12)1-2-6(5)10/h4-6,9-10H,1-3H2,(H,11,12)/t4-,5+,6-/m1/s1
InChIKeyXJOGTQCQVCOSNQ-NGJCXOISSA-N
XLogP0.51
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.18
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

cis-4-(tert-Butoxycarbonylamino)cyclohexanol
CID 1514287
2,2,2-Trifluoro-N-(4-hydroxycyclohexyl)acetamide
CID 59818256
2,2,2-trifluoroethyl N-(4-hydroxycyclohexyl)carbamate
CID 45792173
(1-Fluoro-5-hydroxypentan-2-yl)carbamic acid
CID 54445317
[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid
CID 67350638
[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid
CID 68777702
2-fluoro-N-(4-hydroxycyclohexyl)acetamide
CID 69109487
[4-(2,2,2-Trifluoroethoxy)cyclohexyl]carbamic acid
CID 71238192
(1S,3S,4R)-rel-4-(Boc-amino)-3-fluorocyclohexanol
CID 72207980
(3,3-Difluoro-2-hydroxycyclohexyl)carbamic acid
CID 77271424
[(1S,2R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid
CID 117666212
(2-Fluoro-4-hydroxycyclohexyl)carbamic acid
CID 117688355

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]carbamic acid?
The IUPAC name of [(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]carbamic acid (CID 138629004) is [(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]carbamic acid?
The canonical SMILES for [(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]carbamic acid is O=C(O)N[C@@H]1CC[C@@H](O)[C@@H](F)C1.
What is the InChIKey of [(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]carbamic acid?
The InChIKey is XJOGTQCQVCOSNQ-NGJCXOISSA-N. The full InChI is InChI=1S/C7H12FNO3/c8-5-3-4(9-7(11)12)1-2-6(5)10/h4-6,9-10H,1-3H2,(H,11,12)/t4-,5+,6-/m1/s1.
What are the key properties of [(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]carbamic acid?
[(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]carbamic acid has a molecular weight of 177.18 g/mol, XLogP of 0.51, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R)-3-fluoro-4-hydroxycyclohexyl]carbamic acid is sourced from PubChem (CID 138629004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).