(1S,2S,4S)-1-ethyl-2-(methoxymethoxy)-4-prop-2-enoxycyclopentane-1-carbonitrile

C13H21NO3 — CID 159049023

IUPAC(1S,2S,4S)-1-ethyl-2-(methoxymethoxy)-4-prop-2-enoxycyclopentane-1-carbonitrile
SMILESC=CCO[C@@H]1C[C@H](OCOC)[C@@](C#N)(CC)C1
InChIInChI=1S/C13H21NO3/c1-4-6-16-11-7-12(17-10-15-3)13(5-2,8-11)9-14/h4,11-12H,1,5-8,10H2,2-3H3/t11-,12+,13+/m1/s1
InChIKeyMXAPJLLSICMIQX-AGIUHOORSA-N
MW239.31 g/mol
LogP2.26
Rot. Bonds7

About (1S,2S,4S)-1-ethyl-2-(methoxymethoxy)-4-prop-2-enoxycyclopentane-1-carbonitrile

(1S,2S,4S)-1-ethyl-2-(methoxymethoxy)-4-prop-2-enoxycyclopentane-1-carbonitrile (PubChem CID 159049023) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (1S,2S,4S)-1-ethyl-2-(methoxymethoxy)-4-prop-2-enoxycyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2S,4S)-1-ethyl-2-(methoxymethoxy)-4-prop-2-enoxycyclopentane-1-carbonitrile
PubChem CID159049023
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(1S,2S,4S)-1-ethyl-2-(methoxymethoxy)-4-prop-2-enoxycyclopentane-1-carbonitrile
SMILESC=CCO[C@@H]1C[C@H](OCOC)[C@@](C#N)(CC)C1
InChIInChI=1S/C13H21NO3/c1-4-6-16-11-7-12(17-10-15-3)13(5-2,8-11)9-14/h4,11-12H,1,5-8,10H2,2-3H3/t11-,12+,13+/m1/s1
InChIKeyMXAPJLLSICMIQX-AGIUHOORSA-N
XLogP2.26
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,4R)-3-ethyl-3-ethynyl-4-(methoxymethoxy)cyclopentan-1-ol
CID 159315257
cis-(1S,3R)-1-(methoxymethyl)-3-prop-2-enoxycyclohexane
CID 59659178
ethane;4-prop-2-enoxypiperidine
CID 171805898
[(1R,2S,4S)-2-ethenyl-4-(methoxymethoxy)cyclopentyl]methanol
CID 10943185
but-1-ene;3-methoxyprop-1-ene
CID 157168477
4-prop-2-enoxycyclohexan-1-ol
CID 23031036
4-prop-2-enoxypiperidine
CID 15172751
(2R)-1-[(2R,4S,6S)-4-(methoxymethoxy)-5,5-dimethyl-6-prop-2-enyloxan-2-yl]butan-2-ol
CID 54753822
methyl 4-prop-2-enoxycyclohexane-1-carboxylate
CID 114450554
[(1R,4R,6R)-4-(methoxymethoxy)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl] prop-2-enyl carbonate
CID 101084791
trans-(2S,3R)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53341825
trans-(2R,3S)-3-(methoxymethoxy)-2-(2-oxopropyl)-2-prop-2-enylcyclohexan-1-one
CID 53343978

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-1-ethyl-2-(methoxymethoxy)-4-prop-2-enoxycyclopentane-1-carbonitrile?
The IUPAC name of (1S,2S,4S)-1-ethyl-2-(methoxymethoxy)-4-prop-2-enoxycyclopentane-1-carbonitrile (CID 159049023) is (1S,2S,4S)-1-ethyl-2-(methoxymethoxy)-4-prop-2-enoxycyclopentane-1-carbonitrile.
What is the SMILES notation for (1S,2S,4S)-1-ethyl-2-(methoxymethoxy)-4-prop-2-enoxycyclopentane-1-carbonitrile?
The canonical SMILES for (1S,2S,4S)-1-ethyl-2-(methoxymethoxy)-4-prop-2-enoxycyclopentane-1-carbonitrile is C=CCO[C@@H]1C[C@H](OCOC)[C@@](C#N)(CC)C1.
What is the InChIKey of (1S,2S,4S)-1-ethyl-2-(methoxymethoxy)-4-prop-2-enoxycyclopentane-1-carbonitrile?
The InChIKey is MXAPJLLSICMIQX-AGIUHOORSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-6-16-11-7-12(17-10-15-3)13(5-2,8-11)9-14/h4,11-12H,1,5-8,10H2,2-3H3/t11-,12+,13+/m1/s1.
What are the key properties of (1S,2S,4S)-1-ethyl-2-(methoxymethoxy)-4-prop-2-enoxycyclopentane-1-carbonitrile?
(1S,2S,4S)-1-ethyl-2-(methoxymethoxy)-4-prop-2-enoxycyclopentane-1-carbonitrile has a molecular weight of 239.31 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1-ethyl-2-(methoxymethoxy)-4-prop-2-enoxycyclopentane-1-carbonitrile is sourced from PubChem (CID 159049023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).