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

C12H23NO3 — CID 71237521

IUPACtert-butyl-[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid
SMILESC[C@H]1CC[C@@H](N(C(=O)O)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C12H23NO3/c1-8-5-6-9(7-10(8)14)13(11(15)16)12(2,3)4/h8-10,14H,5-7H2,1-4H3,(H,15,16)/t8-,9+,10-/m0/s1
InChIKeyOTGPDTIJEBUXHF-AEJSXWLSSA-N
MW229.32 g/mol
LogP2.31
Rot. Bonds1

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

tert-butyl-[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid (PubChem CID 71237521) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl-[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid
PubChem CID71237521
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl-[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid
SMILESC[C@H]1CC[C@@H](N(C(=O)O)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C12H23NO3/c1-8-5-6-9(7-10(8)14)13(11(15)16)12(2,3)4/h8-10,14H,5-7H2,1-4H3,(H,15,16)/t8-,9+,10-/m0/s1
InChIKeyOTGPDTIJEBUXHF-AEJSXWLSSA-N
XLogP2.31
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid (CID 71237521) is tert-butyl-[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid is C[C@H]1CC[C@@H](N(C(=O)O)C(C)(C)C)C[C@@H]1O.
What is the InChIKey of tert-butyl-[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid?
The InChIKey is OTGPDTIJEBUXHF-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H23NO3/c1-8-5-6-9(7-10(8)14)13(11(15)16)12(2,3)4/h8-10,14H,5-7H2,1-4H3,(H,15,16)/t8-,9+,10-/m0/s1.
What are the key properties of tert-butyl-[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid?
tert-butyl-[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid has a molecular weight of 229.32 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R,3S,4S)-3-hydroxy-4-methylcyclohexyl]carbamic acid is sourced from PubChem (CID 71237521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).