[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid

C8H15NO3 — CID 89396263

IUPAC[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid
SMILESC[C@H]1CC[C@@H](NC(=O)O)C[C@@H]1O
InChIInChI=1S/C8H15NO3/c1-5-2-3-6(4-7(5)10)9-8(11)12/h5-7,9-10H,2-4H2,1H3,(H,11,12)/t5-,6+,7-/m0/s1
InChIKeyXLIMHMKSWSFFPY-XVMARJQXSA-N
MW173.21 g/mol
LogP0.80
Rot. Bonds1

About [(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid

[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid (PubChem CID 89396263) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is [(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid
PubChem CID89396263
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid
SMILESC[C@H]1CC[C@@H](NC(=O)O)C[C@@H]1O
InChIInChI=1S/C8H15NO3/c1-5-2-3-6(4-7(5)10)9-8(11)12/h5-7,9-10H,2-4H2,1H3,(H,11,12)/t5-,6+,7-/m0/s1
InChIKeyXLIMHMKSWSFFPY-XVMARJQXSA-N
XLogP0.80
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.80
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-hydroxy-4-methylcyclohexyl]carbamic acid?
The IUPAC name of [(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid (CID 89396263) is [(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid?
The canonical SMILES for [(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid is C[C@H]1CC[C@@H](NC(=O)O)C[C@@H]1O.
What is the InChIKey of [(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid?
The InChIKey is XLIMHMKSWSFFPY-XVMARJQXSA-N. The full InChI is InChI=1S/C8H15NO3/c1-5-2-3-6(4-7(5)10)9-8(11)12/h5-7,9-10H,2-4H2,1H3,(H,11,12)/t5-,6+,7-/m0/s1.
What are the key properties of [(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid?
[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid has a molecular weight of 173.21 g/mol, XLogP of 0.80, 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-hydroxy-4-methylcyclohexyl]carbamic acid is sourced from PubChem (CID 89396263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).