methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate

C9H14O3 — CID 164831204

IUPACmethyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](O)CC2C[C@H]21
InChIInChI=1S/C9H14O3/c1-12-9(11)8-4-6(10)2-5-3-7(5)8/h5-8,10H,2-4H2,1H3/t5?,6-,7-,8+/m1/s1
InChIKeyVLYCUKKORUTQHB-IDWMTUBTSA-N
MW170.21 g/mol
LogP0.57
Rot. Bonds1

About methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate

methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 164831204) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate
PubChem CID164831204
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](O)CC2C[C@H]21
InChIInChI=1S/C9H14O3/c1-12-9(11)8-4-6(10)2-5-3-7(5)8/h5-8,10H,2-4H2,1H3/t5?,6-,7-,8+/m1/s1
InChIKeyVLYCUKKORUTQHB-IDWMTUBTSA-N
XLogP0.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate (CID 164831204) is methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate is COC(=O)[C@H]1C[C@H](O)CC2C[C@H]21.
What is the InChIKey of methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is VLYCUKKORUTQHB-IDWMTUBTSA-N. The full InChI is InChI=1S/C9H14O3/c1-12-9(11)8-4-6(10)2-5-3-7(5)8/h5-8,10H,2-4H2,1H3/t5?,6-,7-,8+/m1/s1.
What are the key properties of methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate?
methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 164831204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).