cis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate

C10H15NO3 — CID 45098859

IUPACcis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate
SMILESCCCOC(=O)[C@H]1CCC[C@@]1(O)C#N
InChIInChI=1S/C10H15NO3/c1-2-6-14-9(12)8-4-3-5-10(8,13)7-11/h8,13H,2-6H2,1H3/t8-,10-/m1/s1
InChIKeyREXSPVBUKGTQIS-PSASIEDQSA-N
MW197.23 g/mol
LogP0.99
Rot. Bonds3

About cis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate

cis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate (PubChem CID 45098859) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is cis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate
PubChem CID45098859
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namecis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate
SMILESCCCOC(=O)[C@H]1CCC[C@@]1(O)C#N
InChIInChI=1S/C10H15NO3/c1-2-6-14-9(12)8-4-3-5-10(8,13)7-11/h8,13H,2-6H2,1H3/t8-,10-/m1/s1
InChIKeyREXSPVBUKGTQIS-PSASIEDQSA-N
XLogP0.99
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate?
The IUPAC name of cis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate (CID 45098859) is cis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for cis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for cis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate is CCCOC(=O)[C@H]1CCC[C@@]1(O)C#N.
What is the InChIKey of cis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate?
The InChIKey is REXSPVBUKGTQIS-PSASIEDQSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-6-14-9(12)8-4-3-5-10(8,13)7-11/h8,13H,2-6H2,1H3/t8-,10-/m1/s1.
What are the key properties of cis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate?
cis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 45098859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).