[(1S,3R,4R)-4-(hydroxymethyl)-3-methoxycyclohexyl]carbamic acid

C9H17NO4 — CID 90107864

IUPAC[(1S,3R,4R)-4-(hydroxymethyl)-3-methoxycyclohexyl]carbamic acid
SMILESCO[C@@H]1C[C@@H](NC(=O)O)CC[C@@H]1CO
InChIInChI=1S/C9H17NO4/c1-14-8-4-7(10-9(12)13)3-2-6(8)5-11/h6-8,10-11H,2-5H2,1H3,(H,12,13)/t6-,7+,8-/m1/s1
InChIKeyLJLIUQJDMYVVGV-GJMOJQLCSA-N
MW203.24 g/mol
LogP0.43
Rot. Bonds3

About [(1S,3R,4R)-4-(hydroxymethyl)-3-methoxycyclohexyl]carbamic acid

[(1S,3R,4R)-4-(hydroxymethyl)-3-methoxycyclohexyl]carbamic acid (PubChem CID 90107864) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is [(1S,3R,4R)-4-(hydroxymethyl)-3-methoxycyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,3R,4R)-4-(hydroxymethyl)-3-methoxycyclohexyl]carbamic acid
PubChem CID90107864
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name[(1S,3R,4R)-4-(hydroxymethyl)-3-methoxycyclohexyl]carbamic acid
SMILESCO[C@@H]1C[C@@H](NC(=O)O)CC[C@@H]1CO
InChIInChI=1S/C9H17NO4/c1-14-8-4-7(10-9(12)13)3-2-6(8)5-11/h6-8,10-11H,2-5H2,1H3,(H,12,13)/t6-,7+,8-/m1/s1
InChIKeyLJLIUQJDMYVVGV-GJMOJQLCSA-N
XLogP0.43
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-4-(hydroxymethyl)-3-methoxycyclohexyl]carbamic acid?
The IUPAC name of [(1S,3R,4R)-4-(hydroxymethyl)-3-methoxycyclohexyl]carbamic acid (CID 90107864) is [(1S,3R,4R)-4-(hydroxymethyl)-3-methoxycyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,3R,4R)-4-(hydroxymethyl)-3-methoxycyclohexyl]carbamic acid?
The canonical SMILES for [(1S,3R,4R)-4-(hydroxymethyl)-3-methoxycyclohexyl]carbamic acid is CO[C@@H]1C[C@@H](NC(=O)O)CC[C@@H]1CO.
What is the InChIKey of [(1S,3R,4R)-4-(hydroxymethyl)-3-methoxycyclohexyl]carbamic acid?
The InChIKey is LJLIUQJDMYVVGV-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H17NO4/c1-14-8-4-7(10-9(12)13)3-2-6(8)5-11/h6-8,10-11H,2-5H2,1H3,(H,12,13)/t6-,7+,8-/m1/s1.
What are the key properties of [(1S,3R,4R)-4-(hydroxymethyl)-3-methoxycyclohexyl]carbamic acid?
[(1S,3R,4R)-4-(hydroxymethyl)-3-methoxycyclohexyl]carbamic acid has a molecular weight of 203.24 g/mol, XLogP of 0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-4-(hydroxymethyl)-3-methoxycyclohexyl]carbamic acid is sourced from PubChem (CID 90107864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).