methyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate

C14H23NO3 — CID 97062589

IUPACmethyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate
SMILESCOC(=O)CN(C1CCOCC1)[C@@H]1C=CCCC1
InChIInChI=1S/C14H23NO3/c1-17-14(16)11-15(12-5-3-2-4-6-12)13-7-9-18-10-8-13/h3,5,12-13H,2,4,6-11H2,1H3/t12-/m1/s1
InChIKeyHQAYNJOEBKKTNE-GFCCVEGCSA-N
MW253.34 g/mol
LogP1.75
Rot. Bonds4

About methyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate

methyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate (PubChem CID 97062589) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is methyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate
PubChem CID97062589
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Namemethyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate
SMILESCOC(=O)CN(C1CCOCC1)[C@@H]1C=CCCC1
InChIInChI=1S/C14H23NO3/c1-17-14(16)11-15(12-5-3-2-4-6-12)13-7-9-18-10-8-13/h3,5,12-13H,2,4,6-11H2,1H3/t12-/m1/s1
InChIKeyHQAYNJOEBKKTNE-GFCCVEGCSA-N
XLogP1.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate with MolForge

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Related Compounds

Acetic acid, 9-methyl-9-aza-bicyclo[3.3.1]non-6-en-2-yl ester
CID 564938
(6-Morpholin-4-ylcyclohexen-1-yl) acetate
CID 121008291
[2-(Diethylamino)cyclohex-3-en-1-yl] acetate
CID 10560450
Ethyl 2-(2-ethenylpiperidin-1-yl)acetate
CID 12467607
[(1R,2R)-2-(diethylamino)cyclohex-3-en-1-yl] acetate
CID 12732254
Methyl 2-[cyclohex-2-en-1-yl(methyl)amino]acetate
CID 13474780
Methyl 2-[cyclohex-2-en-1-yl(oxan-4-yl)amino]acetate
CID 71925899
Methyl 2-[cyclohex-2-en-1-yl(2-methoxyethyl)amino]acetate
CID 72013779
methyl 2-[[(1R)-cyclohex-2-en-1-yl]-(2-methoxyethyl)amino]acetate
CID 96547900
methyl 2-[[(1S)-cyclohex-2-en-1-yl]-(2-methoxyethyl)amino]acetate
CID 96547901
methyl 2-[[(1R)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate
CID 97062588
[(3R)-1-[(1R)-cyclohex-2-en-1-yl]piperidin-3-yl] acetate
CID 101958857

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate?
The IUPAC name of methyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate (CID 97062589) is methyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate.
What is the SMILES notation for methyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate?
The canonical SMILES for methyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate is COC(=O)CN(C1CCOCC1)[C@@H]1C=CCCC1.
What is the InChIKey of methyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate?
The InChIKey is HQAYNJOEBKKTNE-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H23NO3/c1-17-14(16)11-15(12-5-3-2-4-6-12)13-7-9-18-10-8-13/h3,5,12-13H,2,4,6-11H2,1H3/t12-/m1/s1.
What are the key properties of methyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate?
methyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate has a molecular weight of 253.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S)-cyclohex-2-en-1-yl]-(oxan-4-yl)amino]acetate is sourced from PubChem (CID 97062589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).