potassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate

C10H14KNO2 — CID 69176347

IUPACpotassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate
SMILESC[C@H]1CC(C#N)(CC(=O)[O-])C[C@@H]1C.[K+]
InChIInChI=1S/C10H15NO2.K/c1-7-3-10(6-11,4-8(7)2)5-9(12)13;/h7-8H,3-5H2,1-2H3,(H,12,13);/q;+1/p-1/t7-,8-;/m0./s1
InChIKeyYEGSILOKTLNTRN-WSZWBAFRSA-M
MW219.32 g/mol
LogP-2.29
Rot. Bonds2

About potassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate

potassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate (PubChem CID 69176347) has the molecular formula C10H14KNO2 and a molecular weight of 219.32 g/mol. Its IUPAC name is potassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate.

Molecular Properties

Compound Namepotassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate
PubChem CID69176347
Molecular FormulaC10H14KNO2
Molecular Weight219.32 g/mol
Exact Mass219.07
IUPAC Namepotassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate
SMILESC[C@H]1CC(C#N)(CC(=O)[O-])C[C@@H]1C.[K+]
InChIInChI=1S/C10H15NO2.K/c1-7-3-10(6-11,4-8(7)2)5-9(12)13;/h7-8H,3-5H2,1-2H3,(H,12,13);/q;+1/p-1/t7-,8-;/m0./s1
InChIKeyYEGSILOKTLNTRN-WSZWBAFRSA-M
XLogP-2.29
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.32
LogP ≤ 5-2.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 23672403
2-(1-cyano-3,4-dipropylcyclopentyl)acetic acid
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CID 132519022
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CID 173338497
2-[(1S,3R)-1-ethyl-3-methylcyclopentyl]acetate
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2-[4-tert-butyl-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 22282990
propanoate;hydrate
CID 19032208
1-amino-3,4-dimethylcyclohexane-1-carbonitrile
CID 64745262
2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid
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2-(3-methyl-1-adamantyl)acetate
CID 5175229
1-cyano-3-methyl-N-[(2-methylcyclopropyl)methyl]cyclobutane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of potassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate?
The IUPAC name of potassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate (CID 69176347) is potassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate.
What is the SMILES notation for potassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate?
The canonical SMILES for potassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate is C[C@H]1CC(C#N)(CC(=O)[O-])C[C@@H]1C.[K+].
What is the InChIKey of potassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate?
The InChIKey is YEGSILOKTLNTRN-WSZWBAFRSA-M. The full InChI is InChI=1S/C10H15NO2.K/c1-7-3-10(6-11,4-8(7)2)5-9(12)13;/h7-8H,3-5H2,1-2H3,(H,12,13);/q;+1/p-1/t7-,8-;/m0./s1.
What are the key properties of potassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate?
potassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate has a molecular weight of 219.32 g/mol, XLogP of -2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate is sourced from PubChem (CID 69176347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).