trans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate

C13H17NO3 — CID 178139036

IUPACtrans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](Oc2cc(C)ccn2)C1
InChIInChI=1S/C13H17NO3/c1-9-5-6-14-12(7-9)17-11-4-3-10(8-11)13(15)16-2/h5-7,10-11H,3-4,8H2,1-2H3/t10-,11-/m0/s1
InChIKeySMJGUEUKHJQZBH-QWRGUYRKSA-N
MW235.28 g/mol
LogP2.11
Rot. Bonds3

About trans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate

trans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate (PubChem CID 178139036) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate
PubChem CID178139036
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nametrans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](Oc2cc(C)ccn2)C1
InChIInChI=1S/C13H17NO3/c1-9-5-6-14-12(7-9)17-11-4-3-10(8-11)13(15)16-2/h5-7,10-11H,3-4,8H2,1-2H3/t10-,11-/m0/s1
InChIKeySMJGUEUKHJQZBH-QWRGUYRKSA-N
XLogP2.11
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate
CID 24902855
2-cyclopentyloxy-4-methylpyridine
CID 18779821
methyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate
CID 176639293
methyl 3-[[5-[(2-hydrazinyl-2-oxoacetyl)amino]-2-pyridinyl]oxy]cyclopentane-1-carboxylate
CID 67087499
N-(disulfanyl)-3-[(4-methyl-2-pyridinyl)oxy]cyclobutan-1-amine
CID 134492981
4-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride
CID 71638571
methyl 4-[(5-amino-6-methyl-2-pyridinyl)oxy]cyclohexane-1-carboxylate
CID 58230935
1-(3-methylpiperidin-1-yl)-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethane-1,2-dione
CID 136536818
5-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122050962
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
(3-methoxycarbonylcyclopentyl) benzoate
CID 135191852
N-(1,1-dioxothian-3-yl)-4-[(4-methyl-2-pyridinyl)oxy]piperidine-1-carboxamide
CID 127854006

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate (CID 178139036) is trans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[C@H](Oc2cc(C)ccn2)C1.
What is the InChIKey of trans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate?
The InChIKey is SMJGUEUKHJQZBH-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-5-6-14-12(7-9)17-11-4-3-10(8-11)13(15)16-2/h5-7,10-11H,3-4,8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate?
trans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[(4-methyl-2-pyridinyl)oxy]cyclopentane-1-carboxylate is sourced from PubChem (CID 178139036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).