methyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate

C11H17NO4 — CID 138058855

IUPACmethyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate
SMILESCOCCC1CCC(C(=O)OC)C1(O)C#N
InChIInChI=1S/C11H17NO4/c1-15-6-5-8-3-4-9(10(13)16-2)11(8,14)7-12/h8-9,14H,3-6H2,1-2H3
InChIKeyGHJVQONEGZZMCI-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.48
Rot. Bonds4

About methyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate

methyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate (PubChem CID 138058855) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate
PubChem CID138058855
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namemethyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate
SMILESCOCCC1CCC(C(=O)OC)C1(O)C#N
InChIInChI=1S/C11H17NO4/c1-15-6-5-8-3-4-9(10(13)16-2)11(8,14)7-12/h8-9,14H,3-6H2,1-2H3
InChIKeyGHJVQONEGZZMCI-UHFFFAOYSA-N
XLogP0.48
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
ethyl (1R,3aR,7aS)-1-cyano-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 101153674
ethyl (1R,2S,3S)-2-hydroxy-3-(2-hydroxy-2-methylpropyl)-1,2-dimethylcyclopentane-1-carboxylate
CID 101598218
Ethyl 7-(3-cyano-1,4-dihydroxycyclopentyl)heptanoate
CID 21541482
2-(6'-Carbomethoxyhexyl)-3-cyano-4-hydroxy-cyclopentanone
CID 21541490
2-(6'-Carbomethoxyhexyl)-3-cyano-cyclopentane-1,4-diol
CID 21541491
3-(3-Cyano-5-methyloctanoyl)oxypropanoic acid
CID 175280946
(1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylic acid
CID 10752800
methyl (1R,2R,3S)-2-(3-acetyloxypropyl)-2-hydroxy-3-methylcyclopentane-1-carboxylate
CID 10801189
cis-propan-2-yl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate
CID 45098858
cis-propyl (1S,2S)-2-cyano-2-hydroxycyclopentane-1-carboxylate
CID 45098859

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate (CID 138058855) is methyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate is COCCC1CCC(C(=O)OC)C1(O)C#N.
What is the InChIKey of methyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate?
The InChIKey is GHJVQONEGZZMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-15-6-5-8-3-4-9(10(13)16-2)11(8,14)7-12/h8-9,14H,3-6H2,1-2H3.
What are the key properties of methyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate?
methyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-hydroxy-3-(2-methoxyethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 138058855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).