3-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one

C14H23NO3 — CID 101121475

IUPAC3-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one
SMILESCOC[C@H]1CC[C@H](COC)N1C1=CC(=O)CCC1
InChIInChI=1S/C14H23NO3/c1-17-9-12-6-7-13(10-18-2)15(12)11-4-3-5-14(16)8-11/h8,12-13H,3-7,9-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyVEBFWVXEXBZSGE-CHWSQXEVSA-N
MW253.34 g/mol
LogP1.75
Rot. Bonds5

About 3-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one

3-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one (PubChem CID 101121475) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one
PubChem CID101121475
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name3-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one
SMILESCOC[C@H]1CC[C@H](COC)N1C1=CC(=O)CCC1
InChIInChI=1S/C14H23NO3/c1-17-9-12-6-7-13(10-18-2)15(12)11-4-3-5-14(16)8-11/h8,12-13H,3-7,9-10H2,1-2H3/t12-,13-/m1/s1
InChIKeyVEBFWVXEXBZSGE-CHWSQXEVSA-N
XLogP1.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one?
The IUPAC name of 3-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one (CID 101121475) is 3-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one is COC[C@H]1CC[C@H](COC)N1C1=CC(=O)CCC1.
What is the InChIKey of 3-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one?
The InChIKey is VEBFWVXEXBZSGE-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H23NO3/c1-17-9-12-6-7-13(10-18-2)15(12)11-4-3-5-14(16)8-11/h8,12-13H,3-7,9-10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 3-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one?
3-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one has a molecular weight of 253.34 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5R)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 101121475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).