cis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate

C8H11NO3 — CID 58826450

IUPACcis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate
SMILESCOC(=O)C1C[C@H](O)[C@@H](C#N)C1
InChIInChI=1S/C8H11NO3/c1-12-8(11)5-2-6(4-9)7(10)3-5/h5-7,10H,2-3H2,1H3/t5?,6-,7+/m1/s1
InChIKeyLOSHHXLYNZIPRR-FWPZAIACSA-N
MW169.18 g/mol
LogP0.07
Rot. Bonds1

About cis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate

cis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate (PubChem CID 58826450) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is cis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate
PubChem CID58826450
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namecis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate
SMILESCOC(=O)C1C[C@H](O)[C@@H](C#N)C1
InChIInChI=1S/C8H11NO3/c1-12-8(11)5-2-6(4-9)7(10)3-5/h5-7,10H,2-3H2,1H3/t5?,6-,7+/m1/s1
InChIKeyLOSHHXLYNZIPRR-FWPZAIACSA-N
XLogP0.07
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-cyanocyclobutane-1-carboxylate
CID 73425273
methyl (1R,3S,4S)-3-amino-4-hydroxycyclopentane-1-carboxylate;hydrochloride
CID 68685176
cis-methyl (3S,4R)-3-hydroxy-4-methanimidoylcyclopentane-1-carboxylate
CID 89372101
methyl (1S,3R,4S)-3-(aminomethyl)-4-hydroxycyclopentane-1-carboxylate
CID 124583022
methyl 3-(methylamino)cyclobutane-1-carboxylate
CID 122164415
methyl 5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 105441123
methyl 3,4,5-trimethoxycyclohexane-1-carboxylate
CID 121285425
dimethyl (3R)-5-acetylcyclohexane-1,3-dicarboxylate
CID 135297796
3,5-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444132
methyl (1S,3S,4R)-4-bromo-3-hydroxycyclohexane-1-carboxylate
CID 101131035
cis-methyl (1R,2R)-2-cyanocyclopentane-1-carboxylate
CID 102427943
methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate
CID 99107142

Frequently Asked Questions

What is the IUPAC name of cis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate (CID 58826450) is cis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate is COC(=O)C1C[C@H](O)[C@@H](C#N)C1.
What is the InChIKey of cis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate?
The InChIKey is LOSHHXLYNZIPRR-FWPZAIACSA-N. The full InChI is InChI=1S/C8H11NO3/c1-12-8(11)5-2-6(4-9)7(10)3-5/h5-7,10H,2-3H2,1H3/t5?,6-,7+/m1/s1.
What are the key properties of cis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate?
cis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (3R,4S)-3-cyano-4-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 58826450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).