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

C7H12FNO3 — CID 138628964

IUPAC[(1R,3S,4S)-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-SRQIZXRXSA-N
MW177.18 g/mol
LogP0.51
Rot. Bonds1

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

[(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl]carbamic acid (PubChem CID 138628964) has the molecular formula C7H12FNO3 and a molecular weight of 177.18 g/mol. Its IUPAC name is [(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl]carbamic acid
PubChem CID138628964
Molecular FormulaC7H12FNO3
Molecular Weight177.18 g/mol
Exact Mass177.08
IUPAC Name[(1R,3S,4S)-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-SRQIZXRXSA-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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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl]carbamic acid?
The IUPAC name of [(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl]carbamic acid (CID 138628964) is [(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl]carbamic acid?
The canonical SMILES for [(1R,3S,4S)-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,4S)-3-fluoro-4-hydroxycyclohexyl]carbamic acid?
The InChIKey is XJOGTQCQVCOSNQ-SRQIZXRXSA-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,4S)-3-fluoro-4-hydroxycyclohexyl]carbamic acid?
[(1R,3S,4S)-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,4S)-3-fluoro-4-hydroxycyclohexyl]carbamic acid is sourced from PubChem (CID 138628964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).