cis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate

C10H15NO3 — CID 130831880

IUPACcis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(O)CC[C@H]1[C@@H](C)C#N
InChIInChI=1S/C10H15NO3/c1-6(5-11)7-3-4-8(12)9(7)10(13)14-2/h6-9,12H,3-4H2,1-2H3/t6-,7-,8?,9-/m0/s1
InChIKeyJDOQEQXSIIQNFQ-QKDHONSWSA-N
MW197.23 g/mol
LogP0.71
Rot. Bonds2

About cis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate

cis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate (PubChem CID 130831880) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate
PubChem CID130831880
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Namecis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(O)CC[C@H]1[C@@H](C)C#N
InChIInChI=1S/C10H15NO3/c1-6(5-11)7-3-4-8(12)9(7)10(13)14-2/h6-9,12H,3-4H2,1-2H3/t6-,7-,8?,9-/m0/s1
InChIKeyJDOQEQXSIIQNFQ-QKDHONSWSA-N
XLogP0.71
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentane-1-carboxylic acid
CID 71580963
methyl (1R,2R)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-oxacyclooctadec-2-yl]cyclopentanecarboxylate
CID 86575783
Methyl 1-(2-cyanoethyl)-2-hydroxycyclopentane-1-carboxylate
CID 13676937
methyl (1R,2S,5R)-2-hydroxy-5-propan-2-ylcyclopentane-1-carboxylate
CID 101092624
2-(6'-Carbomethoxyhexyl)-3-cyano-4-hydroxy-cyclopentanone
CID 21541490
2-(6'-Carbomethoxyhexyl)-3-cyano-cyclopentane-1,4-diol
CID 21541491
Ethyl 7-(2-cyano-3-hydroxy-5-oxocyclopentyl)heptanoate
CID 21541512
7-(2-Cyano-3,5-dihydroxycyclopentyl)heptanoic acid
CID 21553458
ethyl (1R,2S,5S)-2-hydroxy-5-propan-2-ylcyclopentane-1-carboxylate
CID 141728883
Methyl 2-(2-cyanoethoxy)-5-ethylcyclopentane-1-carboxylate
CID 173597741
2-Hydroxy-5-propan-2-ylcyclopentane-1-carboxylic acid
CID 174925742
methyl (1R,2S,5S)-2-butyl-5-hydroxycyclopentane-1-carboxylate
CID 11019890

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate (CID 130831880) is cis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate is COC(=O)[C@@H]1C(O)CC[C@H]1[C@@H](C)C#N.
What is the InChIKey of cis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate?
The InChIKey is JDOQEQXSIIQNFQ-QKDHONSWSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6(5-11)7-3-4-8(12)9(7)10(13)14-2/h6-9,12H,3-4H2,1-2H3/t6-,7-,8?,9-/m0/s1.
What are the key properties of cis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate?
cis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-[(1R)-1-cyanoethyl]-5-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 130831880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).